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ASINEX-ZINC02978097

 MMsINC code: MMs00282558
Type: Neutral
Formula: C15H13ClN2O4S
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)

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Potential Energy
Epot(MMFF94)=58.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.798 g/mol  logS: -3.8576  SlogP: 3.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012373  Sterimol/B1: 2.34024  Sterimol/B2: 2.52276  Sterimol/B3: 3.08851
  Sterimol/B4: 7.72653  Sterimol/L: 19.5443 
 
 Surface and Volume Properties
  Accessible surface: 584.226  Positive charged surface: 281.402  Negative charged surface: 302.824  Volume: 293.75
  Hydrophobic surface: 407.809  Hydrophilic surface: 176.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00282559
ASINEX-ZINC02978097