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IBS-ZINC05452186

 MMsINC code: MMs01948936
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1C(=O)Nc1cc2ncn(c2cc1)CCc1ccccc1
InChI:   InChI=1/C20H17N3OS/c24-20(19-7-4-12-25-19)22-16-8-9-18-17(13-16)21-14-23(18)11-10-15-5-2-1-3-6-15/h1-9,12-14H,10-11H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.30462  SlogP: 4.85917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203643  Sterimol/B1: 2.74696  Sterimol/B2: 3.21573  Sterimol/B3: 3.37964
  Sterimol/B4: 6.18524  Sterimol/L: 20.3726 
 
 Surface and Volume Properties
  Accessible surface: 608.995  Positive charged surface: 323.887  Negative charged surface: 285.109  Volume: 333.25
  Hydrophobic surface: 540.154  Hydrophilic surface: 68.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.