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KEYORGANICS-ZINC04085601

 MMsINC code: MMs02121641
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(C(NC(OCc1ccccc1)=O)CCC)c1ccccc1
InChI:   InChI=1/C18H21NO4S/c1-2-9-17(24(21,22)16-12-7-4-8-13-16)19-18(20)23-14-15-10-5-3-6-11-15/h3-8,10-13,17H,2,9,14H2,1H3,(H,19,20)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.46779  SlogP: 3.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738697  Sterimol/B1: 2.368  Sterimol/B2: 3.57112  Sterimol/B3: 4.00225
  Sterimol/B4: 9.29073  Sterimol/L: 16.6391 
 
 Surface and Volume Properties
  Accessible surface: 592.265  Positive charged surface: 345.796  Negative charged surface: 246.468  Volume: 328.75
  Hydrophobic surface: 474.943  Hydrophilic surface: 117.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.