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ENAMINE-ZINC05499835

 MMsINC code: MMs01617288
Type: Neutral
Formula: C16H21NO4S
SMILES:   S(=O)(=O)(N1C2CC(CC(C2)C1)(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=69.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.413 g/mol  logS: -3.47937  SlogP: 2.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212044  Sterimol/B1: 1.97112  Sterimol/B2: 3.68494  Sterimol/B3: 3.75975
  Sterimol/B4: 8.26645  Sterimol/L: 13.2459 
 
 Surface and Volume Properties
  Accessible surface: 493.362  Positive charged surface: 312.29  Negative charged surface: 181.073  Volume: 291.625
  Hydrophobic surface: 318.2  Hydrophilic surface: 175.162
 
 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


MMs01617289
ENAMINE-ZINC05499835