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CHEMDIV-ZINC00136940

MMsINC code: MMs00834391

Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CC(CCc2c2c1ncnc2Nc1ccc(OC)cc1)C
InChI:   InChI=1/C18H19N3OS/c1-11-3-8-14-15(9-11)23-18-16(14)17(19-10-20-18)21-12-4-6-13(22-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.13866  SlogP: 4.56824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254595  Sterimol/B1: 2.94422  Sterimol/B2: 2.96437  Sterimol/B3: 2.99025
  Sterimol/B4: 7.19715  Sterimol/L: 17.7029 
 
 Surface and Volume Properties
  Accessible surface: 556.687  Positive charged surface: 383.673  Negative charged surface: 167.845  Volume: 308.375
  Hydrophobic surface: 458.378  Hydrophilic surface: 98.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.