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ASINEX-ZINC00804576

 MMsINC code: MMs00171913
Type: Neutral
Formula: C19H18N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2OCCC2)cc1)C
InChI:   InChI=1/C19H18N2O2S/c1-12-4-9-15-17(11-12)24-19(21-15)13-5-7-14(8-6-13)20-18(22)16-3-2-10-23-16/h4-9,11,16H,2-3,10H2,1H3,(H,20,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -6.12668  SlogP: 4.38922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128035  Sterimol/B1: 3.02579  Sterimol/B2: 3.33632  Sterimol/B3: 3.89154
  Sterimol/B4: 4.43329  Sterimol/L: 20.379 
 
 Surface and Volume Properties
  Accessible surface: 604.407  Positive charged surface: 369.509  Negative charged surface: 234.897  Volume: 318.75
  Hydrophobic surface: 526.421  Hydrophilic surface: 77.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.