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CHEMBRIDGE-ZINC01138334

 MMsINC code: MMs00669100
Type: Neutral
Formula: C21H27NO5S
SMILES:   S1\C(=C\c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)\C(=O)N(CC(OC)=O)C1=
O
InChI:   InChI=1/C21H27NO5S/c1-20(2,3)13-8-12(9-14(17(13)24)21(4,5)6)10-15-18(25)22(19(26)28-15)11-16(23)27-7/h8-10,24H,11H2,1-7H3/b15-10+

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Potential Energy
Epot(MMFF94)=108.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.515 g/mol  logS: -6.44315  SlogP: 4.1965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942483  Sterimol/B1: 3.70369  Sterimol/B2: 3.91468  Sterimol/B3: 4.0518
  Sterimol/B4: 7.87553  Sterimol/L: 16.1103 
 
 Surface and Volume Properties
  Accessible surface: 627.209  Positive charged surface: 401.38  Negative charged surface: 225.828  Volume: 385.875
  Hydrophobic surface: 390.119  Hydrophilic surface: 237.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.