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CHEMBRIDGE-ZINC00614261

 MMsINC code: MMs00633981
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1C(=O)Nc1cc2ncn(c2cc1)C(C)c1ccccc1
InChI:   InChI=1/C20H17N3OS/c1-14(15-6-3-2-4-7-15)23-13-21-17-12-16(9-10-18(17)23)22-20(24)19-8-5-11-25-19/h2-14H,1H3,(H,22,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.57036  SlogP: 5.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652331  Sterimol/B1: 2.24165  Sterimol/B2: 2.72233  Sterimol/B3: 5.4741
  Sterimol/B4: 6.16106  Sterimol/L: 18.6275 
 
 Surface and Volume Properties
  Accessible surface: 603.298  Positive charged surface: 308.798  Negative charged surface: 294.499  Volume: 331.375
  Hydrophobic surface: 514.645  Hydrophilic surface: 88.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.