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OTAVA-ZINC01933744

 MMsINC code: MMs02569438
Type: Neutral
Formula: C25H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CCCC)CCCC)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C25H34N2O2S/c1-4-6-15-27(16-7-5-2)25(29)22-20-14-13-18(3)17-21(20)30-24(22)26-23(28)19-11-9-8-10-12-19/h8-12,18H,4-7,13-17H2,1-3H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.625 g/mol  logS: -7.05245  SlogP: 6.16754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19227  Sterimol/B1: 2.55812  Sterimol/B2: 3.36899  Sterimol/B3: 6.67575
  Sterimol/B4: 12.0194  Sterimol/L: 16.7028 
 
 Surface and Volume Properties
  Accessible surface: 724.901  Positive charged surface: 487.916  Negative charged surface: 236.985  Volume: 436.875
  Hydrophobic surface: 615.701  Hydrophilic surface: 109.2
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.