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PUBCHEM-ZINC06076989

 MMsINC code: MMs03529561
Type: Neutral
Formula: C29H43N3O6S
SMILES:   S(=O)(=O)(N(C(C)C)C(C)C)c1ccc(NC(C(=O)NC2CCCCC2)c2cc(OC)c(OC
)c(OC)c2)cc1
InChI:   InChI=1/C29H43N3O6S/c1-19(2)32(20(3)4)39(34,35)24-15-13-23(14-16-24)30-27(29(33)31-22-11-9-8-10-12-22)21-17-25(36-5)28(38-7)26(18-21)37-6/h13-20,22,27,30H,8-12H2,1-7H3,(H,31,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.744 g/mol  logS: -5.96649  SlogP: 5.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137187  Sterimol/B1: 3.95146  Sterimol/B2: 5.54182  Sterimol/B3: 7.87845
  Sterimol/B4: 8.1614  Sterimol/L: 19.8143 
 
 Surface and Volume Properties
  Accessible surface: 884.28  Positive charged surface: 657.529  Negative charged surface: 226.751  Volume: 544.125
  Hydrophobic surface: 711.814  Hydrophilic surface: 172.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.