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NCID-ZINC04416500

 MMsINC code: MMs02386300
Type: Neutral
Formula: C27H42O3S
SMILES:   S(C(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(OC=O)CC1)=CC3)C)CC
InChI:   InChI=1/C27H42O3S/c1-5-31-25(29)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30-17-28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17-18,20-24H,5-6,8-16H2,1-4H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.696 g/mol  logS: -9.41727  SlogP: 6.803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394393  Sterimol/B1: 2.63249  Sterimol/B2: 4.07921  Sterimol/B3: 4.5748
  Sterimol/B4: 4.62276  Sterimol/L: 24.7962 
 
 Surface and Volume Properties
  Accessible surface: 727.832  Positive charged surface: 502.473  Negative charged surface: 225.359  Volume: 459.75
  Hydrophobic surface: 507.336  Hydrophilic surface: 220.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.