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CHEMDIV-ZINC04938010

 MMsINC code: MMs00971489
Type: Neutral
Formula: C20H22N2O3S
SMILES:   s1cccc1CCNC(=O)CCCc1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H22N2O3S/c1-24-17-9-7-15(8-10-17)19-14-16(22-25-19)4-2-6-20(23)21-12-11-18-5-3-13-26-18/h3,5,7-10,13-14H,2,4,6,11-12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.55704  SlogP: 4.09324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322867  Sterimol/B1: 2.70119  Sterimol/B2: 3.47177  Sterimol/B3: 4.85708
  Sterimol/B4: 5.37165  Sterimol/L: 24.0684 
 
 Surface and Volume Properties
  Accessible surface: 695.35  Positive charged surface: 436.048  Negative charged surface: 259.302  Volume: 357.5
  Hydrophobic surface: 613.853  Hydrophilic surface: 81.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.