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PUBCHEM-ZINC02171359

 MMsINC code: MMs02880202
Type: Neutral
Formula: C9H7N3S
SMILES:   S(CC#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C9H7N3S/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.242 g/mol  logS: -3.80509  SlogP: 2.17858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00872949  Sterimol/B1: 2.37403  Sterimol/B2: 2.37607  Sterimol/B3: 3.76246
  Sterimol/B4: 4.15931  Sterimol/L: 14.0552 
 
 Surface and Volume Properties
  Accessible surface: 389.725  Positive charged surface: 205.214  Negative charged surface: 184.51  Volume: 174.75
  Hydrophobic surface: 208.333  Hydrophilic surface: 181.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.