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ASINEX-ZINC04665338

 MMsINC code: MMs00358576
Type: Ionized
Formula: C21H34NO4S-
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)/p-1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.572 g/mol  logS: -6.92475  SlogP: 3.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152222  Sterimol/B1: 4.53199  Sterimol/B2: 4.62466  Sterimol/B3: 5.78861
  Sterimol/B4: 5.9421  Sterimol/L: 16.4767 
 
 Surface and Volume Properties
  Accessible surface: 650.323  Positive charged surface: 427.88  Negative charged surface: 222.443  Volume: 403.5
  Hydrophobic surface: 424.383  Hydrophilic surface: 225.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00358575
ASINEX-ZINC04665338