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PUBCHEM-ZINC02980921

 MMsINC code: MMs02973153
Type: Neutral
Formula: C15H15ClN2O4S2
SMILES:   Clc1ccc(cc1)CSCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H15ClN2O4S2/c16-13-7-5-12(6-8-13)11-23-10-9-17-24(21,22)15-4-2-1-3-14(15)18(19)20/h1-8,17H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.88 g/mol  logS: -5.50716  SlogP: 3.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909798  Sterimol/B1: 2.46686  Sterimol/B2: 4.05367  Sterimol/B3: 4.835
  Sterimol/B4: 6.85506  Sterimol/L: 17.3439 
 
 Surface and Volume Properties
  Accessible surface: 604.408  Positive charged surface: 266.145  Negative charged surface: 338.263  Volume: 313.875
  Hydrophobic surface: 441.166  Hydrophilic surface: 163.242
 
 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.