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ENAMINE-ZINC00571654

 MMsINC code: MMs01233423
Type: Neutral
Formula: C13H12N2O4S2
SMILES:   S(C)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C13H12N2O4S2/c1-20-12-4-2-3-10(9-12)14-21(18,19)13-7-5-11(6-8-13)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.381 g/mol  logS: -4.85835  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161966  Sterimol/B1: 3.28294  Sterimol/B2: 3.39619  Sterimol/B3: 4.66652
  Sterimol/B4: 7.22474  Sterimol/L: 13.5528 
 
 Surface and Volume Properties
  Accessible surface: 510.733  Positive charged surface: 211.659  Negative charged surface: 299.074  Volume: 267
  Hydrophobic surface: 306.204  Hydrophilic surface: 204.529
 
 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.