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ASINEX-ZINC00933113

 MMsINC code: MMs00225704
Type: Ionized
Formula: C20H17ClFN2O4S2-
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)([O-])=[NH])cc1)Cc1ccc(F)cc
1
InChI:   InChI=1/C20H17ClFN2O4S2/c21-20-4-2-1-3-16(20)14-24(13-15-5-7-17(22)8-6-15)30(27,28)19-11-9-18(10-12-19)29(23,25)26/h1-12H,13-14H2,(H-,23,25,26)/q-1

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Potential Energy
Epot(MMFF94)=44.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.949 g/mol  logS: -6.11451  SlogP: 4.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104401  Sterimol/B1: 2.71073  Sterimol/B2: 3.62627  Sterimol/B3: 4.83906
  Sterimol/B4: 9.65477  Sterimol/L: 16.8677 
 
 Surface and Volume Properties
  Accessible surface: 646.798  Positive charged surface: 269.873  Negative charged surface: 376.925  Volume: 387.875
  Hydrophobic surface: 488.291  Hydrophilic surface: 158.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00225703
ASINEX-ZINC00933113