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CHEMBRIDGE-ZINC01113184

 MMsINC code: MMs00662447
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1cc(OC)ccc1)CC
InChI:   InChI=1/C19H22N2O3S/c1-3-11-7-8-14-15(9-11)25-19(16(14)17(20)22)21-18(23)12-5-4-6-13(10-12)24-2/h4-6,10-11H,3,7-9H2,1-2H3,(H2,20,22)(H,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -5.74163  SlogP: 3.62274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210292  Sterimol/B1: 2.1588  Sterimol/B2: 2.52665  Sterimol/B3: 3.99476
  Sterimol/B4: 8.04455  Sterimol/L: 18.9107 
 
 Surface and Volume Properties
  Accessible surface: 611.868  Positive charged surface: 408.389  Negative charged surface: 203.478  Volume: 335.5
  Hydrophobic surface: 457.072  Hydrophilic surface: 154.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.