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ASINEX-ZINC00813217

 MMsINC code: MMs00176399
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   S1\C(\N=C(O)C1CC(=O)Nc1ccc(OCC)cc1)=N\N=C\c1sccc1
InChI:   InChI=1/C18H18N4O3S2/c1-2-25-13-7-5-12(6-8-13)20-16(23)10-15-17(24)21-18(27-15)22-19-11-14-4-3-9-26-14/h3-9,11,15H,2,10H2,1H3,(H,20,23)(H,21,22,24)/b19-11+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -5.42966  SlogP: 3.9374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326033  Sterimol/B1: 3.48687  Sterimol/B2: 4.27116  Sterimol/B3: 4.36665
  Sterimol/B4: 9.69469  Sterimol/L: 19.9225 
 
 Surface and Volume Properties
  Accessible surface: 701.573  Positive charged surface: 409.071  Negative charged surface: 292.502  Volume: 359.375
  Hydrophobic surface: 479.249  Hydrophilic surface: 222.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.