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ASINEX-ZINC00924235

 MMsINC code: MMs00222749
Type: Neutral
Formula: C17H18N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1-c1ccccc1OC)C
InChI:   InChI=1/C17H18N4O3S/c1-12-19-20-17(21(12)14-7-3-4-8-15(14)23-2)25-11-16(22)18-10-13-6-5-9-24-13/h3-9H,10-11H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -5.0591  SlogP: 2.85222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857203  Sterimol/B1: 2.145  Sterimol/B2: 4.296  Sterimol/B3: 5.54236
  Sterimol/B4: 7.2294  Sterimol/L: 17.6349 
 
 Surface and Volume Properties
  Accessible surface: 637.181  Positive charged surface: 377.207  Negative charged surface: 259.974  Volume: 331.625
  Hydrophobic surface: 496.492  Hydrophilic surface: 140.689
 
 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.