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ASINEX-ZINC00779316

 MMsINC code: MMs00159210
Type: Neutral
Formula: C17H18N4O3S
SMILES:   S(CC(=O)Nc1ccccc1OCC)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C17H18N4O3S/c1-3-23-13-8-5-4-7-12(13)18-15(22)11-25-17-20-19-16(21(17)2)14-9-6-10-24-14/h4-10H,3,11H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -6.12766  SlogP: 3.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130537  Sterimol/B1: 1.99094  Sterimol/B2: 2.83624  Sterimol/B3: 3.21393
  Sterimol/B4: 8.8236  Sterimol/L: 19.2708 
 
 Surface and Volume Properties
  Accessible surface: 639.024  Positive charged surface: 397.869  Negative charged surface: 241.154  Volume: 327.875
  Hydrophobic surface: 496.043  Hydrophilic surface: 142.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.