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ASINEX-ZINC00422005

 MMsINC code: MMs00134053
Type: Neutral
Formula: C17H17N3OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C17H17N3OS/c1-20-16(14-8-10-15(21-2)11-9-14)18-19-17(20)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -6.00447  SlogP: 4.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295251  Sterimol/B1: 2.07543  Sterimol/B2: 3.13387  Sterimol/B3: 4.13857
  Sterimol/B4: 5.92428  Sterimol/L: 20.0788 
 
 Surface and Volume Properties
  Accessible surface: 570.286  Positive charged surface: 360.105  Negative charged surface: 210.181  Volume: 301.625
  Hydrophobic surface: 488.123  Hydrophilic surface: 82.163
 
 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.