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PUBCHEM-ZINC05896996

 MMsINC code: MMs03434043
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])CNC(CC(O)=O)c1sccc1
InChI:   InChI=1/C14H13ClN2O4S/c15-10-4-3-9(6-12(10)17(20)21)8-16-11(7-14(18)19)13-2-1-5-22-13/h1-6,11,16H,7-8H2,(H,18,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.10223  SlogP: 3.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833483  Sterimol/B1: 2.42038  Sterimol/B2: 3.53997  Sterimol/B3: 3.81593
  Sterimol/B4: 7.16891  Sterimol/L: 14.932 
 
 Surface and Volume Properties
  Accessible surface: 543.4  Positive charged surface: 234.976  Negative charged surface: 308.424  Volume: 284
  Hydrophobic surface: 372.687  Hydrophilic surface: 170.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.