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ASINEX-ZINC00468137

 MMsINC code: MMs00136143
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C15H17N3O2S/c1-11-9-13(19)18-15(17-11)21-10-14(20)16-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,16,20)(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.02254  SlogP: 1.46807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321638  Sterimol/B1: 1.969  Sterimol/B2: 3.61637  Sterimol/B3: 3.61845
  Sterimol/B4: 6.48966  Sterimol/L: 19.0778 
 
 Surface and Volume Properties
  Accessible surface: 572.879  Positive charged surface: 341.306  Negative charged surface: 231.573  Volume: 287.5
  Hydrophobic surface: 399.515  Hydrophilic surface: 173.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.