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ENAMINE-ZINC03445852

 MMsINC code: MMs01447340
Type: Neutral
Formula: C12H8N2OS
SMILES:   S(CC#N)c1nc2c(cc1C=O)cccc2
InChI:   InChI=1/C12H8N2OS/c13-5-6-16-12-10(8-15)7-9-3-1-2-4-11(9)14-12/h1-4,7-8H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.275 g/mol  logS: -3.68956  SlogP: 2.66298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00855014  Sterimol/B1: 2.37369  Sterimol/B2: 2.37642  Sterimol/B3: 3.61591
  Sterimol/B4: 6.16884  Sterimol/L: 13.9065 
 
 Surface and Volume Properties
  Accessible surface: 430.853  Positive charged surface: 235.097  Negative charged surface: 190.22  Volume: 209.875
  Hydrophobic surface: 246.629  Hydrophilic surface: 184.224
 
 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.