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PUBCHEM-ZINC00608014

 MMsINC code: MMs02711700
Type: Ionized
Formula: C14H12ClFN3O4S2-
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])Cc1ccc(F)cc1
InChI:   InChI=1/C14H12ClFN3O4S2/c15-10-6-11-13(7-12(10)24(17,20)21)25(22,23)19-14(18-11)5-8-1-3-9(16)4-2-8/h1-4,6-7,14,18-19H,5H2,(H-,17,20,21)/q-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.03829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.85 g/mol  logS: -4.15853  SlogP: 1.72327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622417  Sterimol/B1: 2.7814  Sterimol/B2: 3.80312  Sterimol/B3: 3.96563
  Sterimol/B4: 6.59559  Sterimol/L: 15.6537 
 
 Surface and Volume Properties
  Accessible surface: 551.963  Positive charged surface: 206.16  Negative charged surface: 345.803  Volume: 305.625
  Hydrophobic surface: 342.73  Hydrophilic surface: 209.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02711699
PUBCHEM-ZINC00608014