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ENAMINE-ZINC04240101

 MMsINC code: MMs01536585
Type: Neutral
Formula: C18H17N3OS
SMILES:   S(C(C(=O)Nc1ccccc1)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C18H17N3OS/c1-12(17(22)21-14-8-4-3-5-9-14)23-18-15-10-6-7-11-16(15)19-13(2)20-18/h3-12H,1-2H3,(H,21,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.78301  SlogP: 4.05752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203012  Sterimol/B1: 1.969  Sterimol/B2: 2.11945  Sterimol/B3: 4.10756
  Sterimol/B4: 8.71069  Sterimol/L: 17.7067 
 
 Surface and Volume Properties
  Accessible surface: 577.091  Positive charged surface: 323.765  Negative charged surface: 248.01  Volume: 311.125
  Hydrophobic surface: 466.634  Hydrophilic surface: 110.457
 
 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.