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PUBCHEM-ZINC06424986

 MMsINC code: MMs03724585
Type: Neutral
Formula: C18H22N2O4S
SMILES:   S(C=1N(CC2CC2(CO)CO)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C18H22N2O4S/c1-2-14-15(23)19-17(24)20(9-12-8-18(12,10-21)11-22)16(14)25-13-6-4-3-5-7-13/h3-7,12,21-22H,2,8-11H2,1H3,(H,19,23,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -3.98248  SlogP: 1.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302413  Sterimol/B1: 2.38511  Sterimol/B2: 2.752  Sterimol/B3: 7.22985
  Sterimol/B4: 8.69468  Sterimol/L: 13.4005 
 
 Surface and Volume Properties
  Accessible surface: 564.909  Positive charged surface: 368.55  Negative charged surface: 196.359  Volume: 332.25
  Hydrophobic surface: 320.887  Hydrophilic surface: 244.022
 
 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: no related molecules available.