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ASINEX-ZINC04719233

 MMsINC code: MMs00365101
Type: Neutral
Formula: C21H35NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=115.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.58 g/mol  logS: -6.6643  SlogP: 4.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251774  Sterimol/B1: 3.02806  Sterimol/B2: 4.32607  Sterimol/B3: 6.63045
  Sterimol/B4: 7.44524  Sterimol/L: 15.4184 
 
 Surface and Volume Properties
  Accessible surface: 642.562  Positive charged surface: 418.808  Negative charged surface: 223.754  Volume: 396
  Hydrophobic surface: 390.553  Hydrophilic surface: 252.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00365102
ASINEX-ZINC04719233