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OTAVA-ZINC05413622

 MMsINC code: MMs02596834
Type: Neutral
Formula: C20H23FN2O3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNc1ccc(F)cc1)C
InChI:   InChI=1/C20H23FN2O3S/c1-3-26-20(25)18-15-9-4-12(2)10-16(15)27-19(18)23-17(24)11-22-14-7-5-13(21)6-8-14/h5-8,12,22H,3-4,9-11H2,1-2H3,(H,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.479 g/mol  logS: -5.75073  SlogP: 4.23924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255904  Sterimol/B1: 2.09787  Sterimol/B2: 2.53414  Sterimol/B3: 4.76221
  Sterimol/B4: 10.1567  Sterimol/L: 19.7682 
 
 Surface and Volume Properties
  Accessible surface: 674.704  Positive charged surface: 428.082  Negative charged surface: 246.622  Volume: 361
  Hydrophobic surface: 545.635  Hydrophilic surface: 129.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.