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OTAVA-ZINC05332859

 MMsINC code: MMs02592121
Type: Neutral
Formula: C22H28N2O3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNc1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H28N2O3S/c1-5-27-22(26)20-17-9-6-13(2)10-18(17)28-21(20)24-19(25)12-23-16-8-7-14(3)15(4)11-16/h7-8,11,13,23H,5-6,9-10,12H2,1-4H3,(H,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -6.40359  SlogP: 4.71698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189183  Sterimol/B1: 2.08695  Sterimol/B2: 2.53366  Sterimol/B3: 4.7583
  Sterimol/B4: 10.7845  Sterimol/L: 20.2575 
 
 Surface and Volume Properties
  Accessible surface: 721.03  Positive charged surface: 481.495  Negative charged surface: 239.535  Volume: 392.625
  Hydrophobic surface: 590.642  Hydrophilic surface: 130.388
 
 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.