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PUBCHEM-ZINC05027825

 MMsINC code: MMs03190429
Type: Neutral
Formula: C15H16N2O4S2
SMILES:   S(CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O4S2/c1-12-5-7-14(8-6-12)22-10-9-16-23(20,21)15-4-2-3-13(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=50.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.435 g/mol  logS: -5.30275  SlogP: 2.97382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474249  Sterimol/B1: 3.3979  Sterimol/B2: 4.87015  Sterimol/B3: 4.95323
  Sterimol/B4: 5.24151  Sterimol/L: 17.2909 
 
 Surface and Volume Properties
  Accessible surface: 589.116  Positive charged surface: 266.467  Negative charged surface: 322.649  Volume: 303.375
  Hydrophobic surface: 389.183  Hydrophilic surface: 199.933
 
 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.