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ASINEX-ZINC00812759

 MMsINC code: MMs00176232
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O
InChI:   InChI=1/C19H19N3O3S/c1-25-14-8-4-3-7-13(14)21-16(23)10-22-11-20-18-17(19(22)24)12-6-2-5-9-15(12)26-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=78.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.08237  SlogP: 3.38974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500757  Sterimol/B1: 2.81551  Sterimol/B2: 3.83081  Sterimol/B3: 4.99327
  Sterimol/B4: 5.78787  Sterimol/L: 17.9538 
 
 Surface and Volume Properties
  Accessible surface: 615.002  Positive charged surface: 424.209  Negative charged surface: 190.793  Volume: 334.25
  Hydrophobic surface: 510.929  Hydrophilic surface: 104.073
 
 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.