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CHEMBRIDGE-ZINC02877287

MMsINC code: MMs00732327

Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1)Cc1ccc(cc1)CC
InChI:   InChI=1/C19H18N2OS/c1-2-14-8-10-15(11-9-14)12-17-13-20-19(23-17)21-18(22)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.77123  SlogP: 4.54854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601691  Sterimol/B1: 2.86057  Sterimol/B2: 3.27916  Sterimol/B3: 4.34453
  Sterimol/B4: 6.01709  Sterimol/L: 19.4866 
 
 Surface and Volume Properties
  Accessible surface: 595.145  Positive charged surface: 351.726  Negative charged surface: 243.418  Volume: 317.625
  Hydrophobic surface: 509.124  Hydrophilic surface: 86.021
 
 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.