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ASINEX-ZINC00878006

 MMsINC code: MMs00204624
Type: Neutral
Formula: C19H17N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SCC(=O)NC1CC1
InChI:   InChI=1/C19H17N3O2S2/c23-17(20-13-6-7-13)11-25-19-22-15-9-8-14(10-16(15)26-19)21-18(24)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11H2,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=80.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -6.38807  SlogP: 3.9193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098398  Sterimol/B1: 2.99961  Sterimol/B2: 3.3067  Sterimol/B3: 3.90693
  Sterimol/B4: 4.62822  Sterimol/L: 23.0716 
 
 Surface and Volume Properties
  Accessible surface: 664.875  Positive charged surface: 361.265  Negative charged surface: 303.609  Volume: 347.5
  Hydrophobic surface: 477.352  Hydrophilic surface: 187.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.