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ENAMINE-ZINC03185553

 MMsINC code: MMs01299262
Type: Neutral
Formula: C14H13N3OS2
SMILES:   s1c2CCCCc2c2c1N=C(SC#N)N(CC=C)C2=O
InChI:   InChI=1/C14H13N3OS2/c1-2-7-17-13(18)11-9-5-3-4-6-10(9)20-12(11)16-14(17)19-8-15/h2H,1,3-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.41 g/mol  logS: -5.11668  SlogP: 3.47042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523001  Sterimol/B1: 2.21404  Sterimol/B2: 2.42659  Sterimol/B3: 3.83324
  Sterimol/B4: 8.06464  Sterimol/L: 14.097 
 
 Surface and Volume Properties
  Accessible surface: 506.298  Positive charged surface: 292.829  Negative charged surface: 213.469  Volume: 272.125
  Hydrophobic surface: 335.793  Hydrophilic surface: 170.505
 
 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.