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PUBCHEM-ZINC05466662

 MMsINC code: MMs03277948
Type: Neutral
Formula: C21H33NO5S
SMILES:   s1c(C(OC(C)C)=O)c(C)c(C(OC(C)C)=O)c1NC(=O)C(CCCC)CC
InChI:   InChI=1/C21H33NO5S/c1-8-10-11-15(9-2)18(23)22-19-16(20(24)26-12(3)4)14(7)17(28-19)21(25)27-13(5)6/h12-13,15H,8-11H2,1-7H3,(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.563 g/mol  logS: -6.40945  SlogP: 5.34182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837127  Sterimol/B1: 2.54285  Sterimol/B2: 4.53251  Sterimol/B3: 6.10457
  Sterimol/B4: 10.4117  Sterimol/L: 17.9658 
 
 Surface and Volume Properties
  Accessible surface: 757.313  Positive charged surface: 495.696  Negative charged surface: 261.617  Volume: 410.625
  Hydrophobic surface: 561.64  Hydrophilic surface: 195.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.