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PUBCHEM-ZINC00685376

 MMsINC code: MMs02727353
Type: Neutral
Formula: C30H28FN5O3S
SMILES:   S\1C=2N(C(C(C(=O)Nc3ccccc3)=C(N=2)C)c2ccc(F)cc2)C(=O)/C/1=C\
c1oc(N2CCN(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)/b24-18-/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=156.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.65 g/mol  logS: -7.91288  SlogP: 5.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490839  Sterimol/B1: 2.182  Sterimol/B2: 3.20668  Sterimol/B3: 5.37631
  Sterimol/B4: 9.14812  Sterimol/L: 22.2338 
 
 Surface and Volume Properties
  Accessible surface: 832.796  Positive charged surface: 528.546  Negative charged surface: 304.25  Volume: 509.25
  Hydrophobic surface: 719.919  Hydrophilic surface: 112.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02727354
PUBCHEM-ZINC00685376