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NCID-ZINC05029341

 MMsINC code: MMs02430075
Type: Neutral
Formula: C23H36OS2
SMILES:   S1CCSC1(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C23H36OS2/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h4,16-20,24H,5-14H2,1-3H3/t16-,17+,18-,19+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.672 g/mol  logS: -7.66517  SlogP: 6.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137405  Sterimol/B1: 3.10189  Sterimol/B2: 4.68346  Sterimol/B3: 4.88413
  Sterimol/B4: 5.37861  Sterimol/L: 15.4581 
 
 Surface and Volume Properties
  Accessible surface: 573.364  Positive charged surface: 428.252  Negative charged surface: 145.112  Volume: 387.125
  Hydrophobic surface: 443.905  Hydrophilic surface: 129.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.