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ENAMINE-ZINC03430031

 MMsINC code: MMs01436943
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2sccc12)-c1ccc(cc1)C
InChI:   InChI=1/C18H14N4OS3/c1-11-2-4-12(5-3-11)14-8-26-18(21-14)22-15(23)9-25-17-13-6-7-24-16(13)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -8.22223  SlogP: 4.85402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227001  Sterimol/B1: 2.37851  Sterimol/B2: 2.51228  Sterimol/B3: 4.17388
  Sterimol/B4: 5.38815  Sterimol/L: 22.2969 
 
 Surface and Volume Properties
  Accessible surface: 654.551  Positive charged surface: 333.893  Negative charged surface: 315.029  Volume: 345.75
  Hydrophobic surface: 488.146  Hydrophilic surface: 166.405
 
 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.