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KEYORGANICS-ZINC00041789

 MMsINC code: MMs02092314
Type: Neutral
Formula: C15H13ClN2O3S
SMILES:   Clc1ccc(NC(=O)CSc2ccc(cc2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H13ClN2O3S/c1-10-2-5-12(6-3-10)22-9-15(19)17-11-4-7-13(16)14(8-11)18(20)21/h2-8H,9H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=94.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.799 g/mol  logS: -6.40115  SlogP: 4.28742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012077  Sterimol/B1: 2.59292  Sterimol/B2: 2.71124  Sterimol/B3: 3.79056
  Sterimol/B4: 4.95026  Sterimol/L: 18.9455 
 
 Surface and Volume Properties
  Accessible surface: 561.146  Positive charged surface: 249.601  Negative charged surface: 311.545  Volume: 287.375
  Hydrophobic surface: 409.971  Hydrophilic surface: 151.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.