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PUBCHEM-ZINC06067545

 MMsINC code: MMs03520493
Type: Neutral
Formula: C23H32O4S
SMILES:   S(C)C1C2C3CCC4(OC(=O)CC4)C3(CCC2C2(C(=CC(=O)CC2)C1O)C)C
InChI:   InChI=1/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15+,18-,19+,20+,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.571 g/mol  logS: -4.44571  SlogP: 3.9064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197188  Sterimol/B1: 2.12214  Sterimol/B2: 3.26269  Sterimol/B3: 6.09036
  Sterimol/B4: 7.40199  Sterimol/L: 14.9739 
 
 Surface and Volume Properties
  Accessible surface: 581.988  Positive charged surface: 365.861  Negative charged surface: 216.127  Volume: 380.75
  Hydrophobic surface: 401.591  Hydrophilic surface: 180.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.