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PUBCHEM-ZINC03662001

 MMsINC code: MMs03036057
Type: Neutral
Formula: C10H7N3OS
SMILES:   S\1CC(=O)N(/C/1=N\C#N)c1ccccc1
InChI:   InChI=1/C10H7N3OS/c11-7-12-10-13(9(14)6-15-10)8-4-2-1-3-5-8/h1-5H,6H2/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.252 g/mol  logS: -3.59307  SlogP: 1.60348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210437  Sterimol/B1: 3.27589  Sterimol/B2: 3.61538  Sterimol/B3: 3.6288
  Sterimol/B4: 5.04667  Sterimol/L: 11.1088 
 
 Surface and Volume Properties
  Accessible surface: 385.193  Positive charged surface: 202.716  Negative charged surface: 182.477  Volume: 191.5
  Hydrophobic surface: 217.118  Hydrophilic surface: 168.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.