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ENAMINE-ZINC03242374

 MMsINC code: MMs01325576
Type: Ionized
Formula: C17H13ClFN2O3S2-
SMILES:   Clc1c2c(sc1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)cc(F)cc2
InChI:   InChI=1/C17H14ClFN2O3S2/c18-15-13-6-3-11(19)9-14(13)25-16(15)17(22)21-8-7-10-1-4-12(5-2-10)26(20,23)24/h1-6,9H,7-8H2,(H3,20,21,22,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.885 g/mol  logS: -6.294  SlogP: 3.63787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287708  Sterimol/B1: 2.44356  Sterimol/B2: 3.96728  Sterimol/B3: 4.85844
  Sterimol/B4: 5.50543  Sterimol/L: 20.6913 
 
 Surface and Volume Properties
  Accessible surface: 630.273  Positive charged surface: 250.928  Negative charged surface: 373.781  Volume: 334.75
  Hydrophobic surface: 482.536  Hydrophilic surface: 147.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01325575
ENAMINE-ZINC03242374