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ASINEX-ZINC01365506

 MMsINC code: MMs00248604
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cc(nc1NC(=O)c1cc(ccc1)C)-c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H19N3O2S/c1-13-4-3-5-17(10-13)20(26)23-21-22-18(12-27-21)15-6-7-19-16(11-15)8-9-24(19)14(2)25/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=104.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.98267  SlogP: 4.27979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461565  Sterimol/B1: 2.49874  Sterimol/B2: 2.50863  Sterimol/B3: 4.13054
  Sterimol/B4: 5.32906  Sterimol/L: 21.065 
 
 Surface and Volume Properties
  Accessible surface: 645.707  Positive charged surface: 364.304  Negative charged surface: 281.403  Volume: 355.25
  Hydrophobic surface: 542.052  Hydrophilic surface: 103.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.