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ASINEX-ZINC00905665

 MMsINC code: MMs00214820
Type: Ionized
Formula: C24H29FN3O5S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O
)c1ccc(F)cc1
InChI:   InChI=1/C24H28FN3O5S/c1-26(2)14-5-15-28-21(16-6-10-18(25)11-7-16)20(23(30)24(28)31)22(29)17-8-12-19(13-9-17)34(32,33)27(3)4/h6-13,21,30H,5,14-15H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.576 g/mol  logS: -4.14641  SlogP: 1.2844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120715  Sterimol/B1: 4.58268  Sterimol/B2: 4.58333  Sterimol/B3: 5.10812
  Sterimol/B4: 6.92415  Sterimol/L: 18.2156 
 
 Surface and Volume Properties
  Accessible surface: 736.042  Positive charged surface: 501.721  Negative charged surface: 234.321  Volume: 451.75
  Hydrophobic surface: 506.95  Hydrophilic surface: 229.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00214816
ASINEX-ZINC00905665