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ENAMINE-ZINC03496503

 MMsINC code: MMs01474039
Type: Neutral
Formula: C14H11ClN2O5S
SMILES:   Clc1ccccc1CNC(=O)COC(=O)c1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11ClN2O5S/c15-10-4-2-1-3-9(10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.77 g/mol  logS: -5.34953  SlogP: 3.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338852  Sterimol/B1: 2.40274  Sterimol/B2: 4.21115  Sterimol/B3: 4.37241
  Sterimol/B4: 5.86416  Sterimol/L: 19.7047 
 
 Surface and Volume Properties
  Accessible surface: 582.879  Positive charged surface: 239.423  Negative charged surface: 343.456  Volume: 288.25
  Hydrophobic surface: 402.686  Hydrophilic surface: 180.193
 
 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.