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PUBCHEM-ZINC05650993

 MMsINC code: MMs03337289
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)=129.792 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: 0.0694739  Sterimol/B1: 3.87408  Sterimol/B2: 3.92236  Sterimol/B3: 4.33515
  Sterimol/B4: 6.08363  Sterimol/L: 19.5953 
 
 Surface and Volume Properties
  Accessible surface: 648.185  Positive charged surface: 447.829  Negative charged surface: 200.357  Volume: 393.25
  Hydrophobic surface: 489.856  Hydrophilic surface: 158.329
 
 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.