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PUBCHEM-ZINC00685376

 MMsINC code: MMs02727354
Type: Ionized
Formula: C30H29FN5O3S+
SMILES:   S\1C=2N(C(C(C(=O)Nc3ccccc3)=C(N=2)C)c2ccc(F)cc2)C(=O)/C/1=C\
c1oc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C30H28FN5O3S/c1-19-26(28(37)33-22-6-4-3-5-7-22)27(20-8-10-21(31)11-9-20)36-29(38)24(40-30(36)32-19)18-23-12-13-25(39-23)35-16-14-34(2)15-17-35/h3-13,18,27H,14-17H2,1-2H3,(H,33,37)/p+1/b24-18-/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.658 g/mol  logS: -7.88849  SlogP: 3.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389293  Sterimol/B1: 2.22612  Sterimol/B2: 4.20635  Sterimol/B3: 4.25947
  Sterimol/B4: 9.19725  Sterimol/L: 23.459 
 
 Surface and Volume Properties
  Accessible surface: 855.548  Positive charged surface: 539.083  Negative charged surface: 316.465  Volume: 516.875
  Hydrophobic surface: 691.157  Hydrophilic surface: 164.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02727353
PUBCHEM-ZINC00685376