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ASINEX-ZINC04167514

MMsINC code: MMs00313591

Type: Neutral
Formula: C17H18N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H18N4O3S/c1-2-21-16(12-5-7-13(22)8-6-12)19-20-17(21)25-11-15(23)18-10-14-4-3-9-24-14/h3-9,22H,2,10-11H2,1H3,(H,18,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -5.84349  SlogP: 3.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186816  Sterimol/B1: 2.45437  Sterimol/B2: 2.82297  Sterimol/B3: 3.98168
  Sterimol/B4: 7.40014  Sterimol/L: 20.7836 
 
 Surface and Volume Properties
  Accessible surface: 626.105  Positive charged surface: 358.094  Negative charged surface: 268.012  Volume: 326.375
  Hydrophobic surface: 420.974  Hydrophilic surface: 205.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.