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OTAVA-ZINC01933726

 MMsINC code: MMs02569416
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCC=C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H22N2O2S/c1-3-11-21-19(24)17-15-10-9-13(2)12-16(15)25-20(17)22-18(23)14-7-5-4-6-8-14/h3-8,13H,1,9-12H2,2H3,(H,21,24)(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.56627  SlogP: 4.04094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440569  Sterimol/B1: 2.84745  Sterimol/B2: 2.93573  Sterimol/B3: 4.21738
  Sterimol/B4: 9.97337  Sterimol/L: 17.4094 
 
 Surface and Volume Properties
  Accessible surface: 634.7  Positive charged surface: 387.405  Negative charged surface: 247.295  Volume: 346.125
  Hydrophobic surface: 490.66  Hydrophilic surface: 144.04
 
 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.