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ASINEX-ZINC00416677

 MMsINC code: MMs00131665
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)C1CC1
InChI:   InChI=1/C15H17N3O2S/c1-18-14(11-3-4-11)16-17-15(18)21-9-13(19)10-5-7-12(20-2)8-6-10/h5-8,11H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.94395  SlogP: 3.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014149  Sterimol/B1: 2.48489  Sterimol/B2: 2.49458  Sterimol/B3: 3.24991
  Sterimol/B4: 6.50113  Sterimol/L: 18.0835 
 
 Surface and Volume Properties
  Accessible surface: 558.667  Positive charged surface: 363.049  Negative charged surface: 195.618  Volume: 288.75
  Hydrophobic surface: 407.581  Hydrophilic surface: 151.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.