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ASINEX-ZINC02978097

 MMsINC code: MMs00282559
Type: Ionized
Formula: C15H12ClN2O4S-
SMILES:   Clc1ccc(NC(=O)CCC(=O)[O-])cc1NC(=O)c1sccc1
InChI:   InChI=1/C15H13ClN2O4S/c16-10-4-3-9(17-13(19)5-6-14(20)21)8-11(10)18-15(22)12-2-1-7-23-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,22)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=31.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.79 g/mol  logS: -4.11805  SlogP: 2.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447996  Sterimol/B1: 2.36976  Sterimol/B2: 2.37401  Sterimol/B3: 2.93629
  Sterimol/B4: 7.68762  Sterimol/L: 19.1478 
 
 Surface and Volume Properties
  Accessible surface: 572.449  Positive charged surface: 244.972  Negative charged surface: 327.477  Volume: 295.625
  Hydrophobic surface: 393.737  Hydrophilic surface: 178.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00282558
ASINEX-ZINC02978097