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ENAMINE-ZINC03237381

 MMsINC code: MMs01322740
Type: Neutral
Formula: C13H9ClN2O5S
SMILES:   Clc1ccc(NC(=O)COC(=O)c2sccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H9ClN2O5S/c14-9-4-3-8(6-10(9)16(19)20)15-12(17)7-21-13(18)11-2-1-5-22-11/h1-6H,7H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=85.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.743 g/mol  logS: -5.09423  SlogP: 3.1052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170917  Sterimol/B1: 2.6082  Sterimol/B2: 3.22754  Sterimol/B3: 3.96015
  Sterimol/B4: 4.2423  Sterimol/L: 18.3104 
 
 Surface and Volume Properties
  Accessible surface: 541.696  Positive charged surface: 213.39  Negative charged surface: 328.306  Volume: 266.5
  Hydrophobic surface: 381.614  Hydrophilic surface: 160.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.