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CHEMBRIDGE-ZINC02879202

 MMsINC code: MMs00732880
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cccc1C(=O)N(Cc1onc(n1)-c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C18H19N3O2S/c1-12(2)21(18(22)15-5-4-10-24-15)11-16-19-17(20-23-16)14-8-6-13(3)7-9-14/h4-10,12H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.92678  SlogP: 4.42372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739931  Sterimol/B1: 2.96646  Sterimol/B2: 4.35124  Sterimol/B3: 4.48479
  Sterimol/B4: 6.59444  Sterimol/L: 16.0567 
 
 Surface and Volume Properties
  Accessible surface: 574.854  Positive charged surface: 322.7  Negative charged surface: 252.155  Volume: 323
  Hydrophobic surface: 471.141  Hydrophilic surface: 103.713
 
 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.