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COMGENEX-ZINC06766543

 MMsINC code: MMs01202020
Type: Neutral
Formula: C19H29NO4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)C1CCC1)C(CC)C)(=O)(=O)C(C)C
InChI:   InChI=1/C19H29NO4S/c1-5-15(4)20(19(21)17-7-6-8-17)13-16-9-11-18(12-10-16)24-25(22,23)14(2)3/h9-12,14-15,17H,5-8,13H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.51 g/mol  logS: -4.03318  SlogP: 3.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981213  Sterimol/B1: 2.06375  Sterimol/B2: 2.46503  Sterimol/B3: 5.37476
  Sterimol/B4: 8.11359  Sterimol/L: 15.8658 
 
 Surface and Volume Properties
  Accessible surface: 601.673  Positive charged surface: 279.434  Negative charged surface: 187.134  Volume: 357.5
  Hydrophobic surface: 442.973  Hydrophilic surface: 158.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.