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ENAMINE-ZINC03884708

 MMsINC code: MMs01526766
Type: Neutral
Formula: C17H23NO4S
SMILES:   S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H23NO4S/c1-16(2)8-13-9-17(3,10-16)11-18(13)23(21,22)14-6-4-5-12(7-14)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)/t13-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -3.68114  SlogP: 2.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160938  Sterimol/B1: 2.87301  Sterimol/B2: 3.30461  Sterimol/B3: 5.66543
  Sterimol/B4: 5.67575  Sterimol/L: 14.9728 
 
 Surface and Volume Properties
  Accessible surface: 536.665  Positive charged surface: 329.101  Negative charged surface: 207.564  Volume: 311.875
  Hydrophobic surface: 345.101  Hydrophilic surface: 191.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01526767
ENAMINE-ZINC03884708