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CHEMBRIDGE-ZINC04174155

 MMsINC code: MMs00764630
Type: Neutral
Formula: C23H29NO2S
SMILES:   s1cccc1COc1ccc(cc1OC)CNC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C23H29NO2S/c1-25-22-12-15(4-5-21(22)26-14-20-3-2-6-27-20)13-24-23-18-8-16-7-17(10-18)11-19(23)9-16/h2-6,12,16-19,23-24H,7-11,13-14H2,1H3/t16-,17+,18-,19+,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.556 g/mol  logS: -5.50175  SlogP: 5.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061019  Sterimol/B1: 2.25076  Sterimol/B2: 3.80196  Sterimol/B3: 4.02235
  Sterimol/B4: 8.07045  Sterimol/L: 19.7112 
 
 Surface and Volume Properties
  Accessible surface: 676.214  Positive charged surface: 471.667  Negative charged surface: 204.547  Volume: 378.625
  Hydrophobic surface: 645.776  Hydrophilic surface: 30.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00764631
CHEMBRIDGE-ZINC04174155