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ASINEX-ZINC02423057

 MMsINC code: MMs00271056
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)C)C1
InChI:   InChI=1/C17H19N3O2S/c1-3-10(2)16(22)20-17-18-9-12-13(19-17)7-11(8-14(12)21)15-5-4-6-23-15/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,19,20,22)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=33.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.05191  SlogP: 3.43537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318101  Sterimol/B1: 3.08582  Sterimol/B2: 3.51397  Sterimol/B3: 4.11119
  Sterimol/B4: 5.67374  Sterimol/L: 18.7831 
 
 Surface and Volume Properties
  Accessible surface: 582.397  Positive charged surface: 367.595  Negative charged surface: 214.802  Volume: 308.25
  Hydrophobic surface: 429.986  Hydrophilic surface: 152.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.