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ENAMINE-ZINC00475086

 MMsINC code: MMs01231158
Type: Neutral
Formula: C11H10N2O4S2
SMILES:   s1cccc1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H10N2O4S2/c14-13(15)9-3-5-11(6-4-9)19(16,17)12-8-10-2-1-7-18-10/h1-7,12H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.343 g/mol  logS: -3.58766  SlogP: 2.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110219  Sterimol/B1: 2.37906  Sterimol/B2: 3.22962  Sterimol/B3: 4.09524
  Sterimol/B4: 6.15649  Sterimol/L: 15.3425 
 
 Surface and Volume Properties
  Accessible surface: 486.809  Positive charged surface: 181.05  Negative charged surface: 305.759  Volume: 239.5
  Hydrophobic surface: 318.987  Hydrophilic surface: 167.822
 
 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.