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ASINEX-ZINC00130154

 MMsINC code: MMs00080089
Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c(cnc1NC(=O)Cc1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H18N2OS/c1-14-7-9-16(10-8-14)11-17-13-20-19(23-17)21-18(22)12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.31748  SlogP: 4.22346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065443  Sterimol/B1: 2.45868  Sterimol/B2: 3.3033  Sterimol/B3: 4.40415
  Sterimol/B4: 6.77026  Sterimol/L: 18.3827 
 
 Surface and Volume Properties
  Accessible surface: 605.358  Positive charged surface: 365.766  Negative charged surface: 239.592  Volume: 318.125
  Hydrophobic surface: 543.68  Hydrophilic surface: 61.678
 
 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.