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ENAMINE-ZINC04828464

 MMsINC code: MMs01554145
Type: Neutral
Formula: C9H7N3O2S
SMILES:   S(C(C#N)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C9H7N3O2S/c1-6(5-10)15-9-12-11-8(14-9)7-3-2-4-13-7/h2-4,6H,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.24 g/mol  logS: -5.24708  SlogP: 2.33378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257206  Sterimol/B1: 2.45852  Sterimol/B2: 2.51892  Sterimol/B3: 3.51725
  Sterimol/B4: 4.58831  Sterimol/L: 15.1559 
 
 Surface and Volume Properties
  Accessible surface: 415.836  Positive charged surface: 181.758  Negative charged surface: 234.077  Volume: 190.125
  Hydrophobic surface: 206.874  Hydrophilic surface: 208.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.