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PUBCHEM-ZINC00116130

 MMsINC code: MMs02633616
Type: Neutral
Formula: C14H12ClNO4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(S(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C14H12ClNO4S/c1-10(21(19,20)12-5-3-2-4-6-12)13-8-7-11(16(17)18)9-14(13)15/h2-10H,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -5.1452  SlogP: 3.8786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988572  Sterimol/B1: 2.08303  Sterimol/B2: 4.14481  Sterimol/B3: 4.68474
  Sterimol/B4: 5.66593  Sterimol/L: 16.0114 
 
 Surface and Volume Properties
  Accessible surface: 496.382  Positive charged surface: 183.236  Negative charged surface: 313.145  Volume: 269
  Hydrophobic surface: 352.26  Hydrophilic surface: 144.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.