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ASINEX-ZINC04731836

 MMsINC code: MMs00367164
Type: Ionized
Formula: C17H15ClN3O4S-
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1
InChI:   InChI=1/C17H16ClN3O4S/c18-12-1-5-14(6-2-12)21-10-11(9-16(21)22)17(23)20-13-3-7-15(8-4-13)26(19,24)25/h1-8,11H,9-10H2,(H3,19,20,23,24,25)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.843 g/mol  logS: -4.24994  SlogP: 2.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178354  Sterimol/B1: 2.51874  Sterimol/B2: 3.14542  Sterimol/B3: 3.85218
  Sterimol/B4: 5.57858  Sterimol/L: 20.9491 
 
 Surface and Volume Properties
  Accessible surface: 612.978  Positive charged surface: 269.465  Negative charged surface: 343.513  Volume: 329.125
  Hydrophobic surface: 434.57  Hydrophilic surface: 178.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  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:


MMs00367163
ASINEX-ZINC04731836