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ENAMINE-ZINC03171026

 MMsINC code: MMs01294215
Type: Neutral
Formula: C9H10N2O2S2
SMILES:   S(C(SC)=Nc1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C9H10N2O2S2/c1-14-9(15-2)10-7-4-3-5-8(6-7)11(12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.323 g/mol  logS: -4.72643  SlogP: 3.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132222  Sterimol/B1: 2.4911  Sterimol/B2: 2.60193  Sterimol/B3: 4.40618
  Sterimol/B4: 6.48733  Sterimol/L: 12.447 
 
 Surface and Volume Properties
  Accessible surface: 435.867  Positive charged surface: 198.172  Negative charged surface: 237.695  Volume: 209.125
  Hydrophobic surface: 292.05  Hydrophilic surface: 143.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.