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PUBCHEM-ZINC05650995

 MMsINC code: MMs03337291
Type: Neutral
Formula: C23H34O3S
SMILES:   S(CC(OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)=O)CC
InChI:   InChI=1/C23H34O3S/c1-4-27-14-21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,2)19(17)10-12-23(18,20)3/h13,17-20H,4-12,14H2,1-3H3/t17-,18-,19-,20+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.588 g/mol  logS: -6.39387  SlogP: 5.1832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983208  Sterimol/B1: 2.84242  Sterimol/B2: 3.21851  Sterimol/B3: 5.10042
  Sterimol/B4: 7.31092  Sterimol/L: 19.7564 
 
 Surface and Volume Properties
  Accessible surface: 645.156  Positive charged surface: 441.07  Negative charged surface: 204.086  Volume: 391.25
  Hydrophobic surface: 490.55  Hydrophilic surface: 154.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.