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ENAMINE-ZINC02015295

 MMsINC code: MMs01247529
Type: Neutral
Formula: C9H9NO2S2
SMILES:   S1CCSC1c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H9NO2S2/c11-10(12)8-3-1-2-7(6-8)9-13-4-5-14-9/h1-3,6,9H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5276 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: 0.048328  Sterimol/B1: 2.5566  Sterimol/B2: 3.52515  Sterimol/B3: 3.70196
  Sterimol/B4: 6.10434  Sterimol/L: 12.7612 
 
 Surface and Volume Properties
  Accessible surface: 402.839  Positive charged surface: 188.386  Negative charged surface: 214.453  Volume: 192.75
  Hydrophobic surface: 245.335  Hydrophilic surface: 157.504
 
 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.