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ENAMINE-ZINC07063079

 MMsINC code: MMs01722128
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   s1c(nnc1SCN1C(=O)c2c(cccc2)C1=O)NCC=C
InChI:   InChI=1/C14H12N4O2S2/c1-2-7-15-13-16-17-14(22-13)21-8-18-11(19)9-5-3-4-6-10(9)12(18)20/h2-6H,1,7-8H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.28861  SlogP: 2.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378648  Sterimol/B1: 3.34843  Sterimol/B2: 3.50537  Sterimol/B3: 3.56794
  Sterimol/B4: 7.47643  Sterimol/L: 15.9234 
 
 Surface and Volume Properties
  Accessible surface: 559.782  Positive charged surface: 287.254  Negative charged surface: 272.528  Volume: 286
  Hydrophobic surface: 334.011  Hydrophilic surface: 225.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.