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OTAVA-ZINC01933749

 MMsINC code: MMs02569443
Type: Neutral
Formula: C23H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CC=C)CC=C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C23H26N2O2S/c1-4-13-25(14-5-2)23(27)20-18-12-11-16(3)15-19(18)28-22(20)24-21(26)17-9-7-6-8-10-17/h4-10,16H,1-2,11-15H2,3H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -5.95651  SlogP: 4.93934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10003  Sterimol/B1: 2.32975  Sterimol/B2: 4.45288  Sterimol/B3: 4.5095
  Sterimol/B4: 10.0553  Sterimol/L: 17.3342 
 
 Surface and Volume Properties
  Accessible surface: 667.633  Positive charged surface: 391.012  Negative charged surface: 276.62  Volume: 394.75
  Hydrophobic surface: 498.217  Hydrophilic surface: 169.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.