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CHEMBLOCK-ZINC04686995

 MMsINC code: MMs00569048
Type: Ionized
Formula: C15H12ClN2O5S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NC(=O)Cc1sccc1)CC(=O)[O-]
InChI:   InChI=1/C15H13ClN2O5S/c16-12-4-3-9(18(22)23)6-11(12)13(8-15(20)21)17-14(19)7-10-2-1-5-24-10/h1-6,13H,7-8H2,(H,17,19)(H,20,21)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.789 g/mol  logS: -4.82978  SlogP: 1.94517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156056  Sterimol/B1: 4.45319  Sterimol/B2: 4.73978  Sterimol/B3: 4.76171
  Sterimol/B4: 7.78788  Sterimol/L: 13.3026 
 
 Surface and Volume Properties
  Accessible surface: 557.029  Positive charged surface: 207.533  Negative charged surface: 349.495  Volume: 300.625
  Hydrophobic surface: 370.841  Hydrophilic surface: 186.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00569047
CHEMBLOCK-ZINC04686995