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ENAMINE-ZINC02006803

 MMsINC code: MMs01247516
Type: Neutral
Formula: C9H9NO2S2
SMILES:   S1CCSC1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO2S2/c11-10(12)8-3-1-7(2-4-8)9-13-5-6-14-9/h1-4,9H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -4.162  SlogP: 3.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451889  Sterimol/B1: 2.51446  Sterimol/B2: 3.5666  Sterimol/B3: 3.6616
  Sterimol/B4: 5.15257  Sterimol/L: 12.9693 
 
 Surface and Volume Properties
  Accessible surface: 401.948  Positive charged surface: 189.148  Negative charged surface: 212.8  Volume: 192.125
  Hydrophobic surface: 244.693  Hydrophilic surface: 157.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.