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COMGENEX-ZINC04720580

 MMsINC code: MMs01155666
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1ncc(n1Cc1cc(ccc1)C)CO
InChI:   InChI=1/C19H20N2O4S/c1-13-4-3-5-14(8-13)10-21-15(11-22)9-20-19(21)26-12-16-6-7-17(25-16)18(23)24-2/h3-9,22H,10-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -5.72613  SlogP: 4.20322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627274  Sterimol/B1: 3.43849  Sterimol/B2: 3.73633  Sterimol/B3: 4.00678
  Sterimol/B4: 7.55976  Sterimol/L: 18.6872 
 
 Surface and Volume Properties
  Accessible surface: 653.558  Positive charged surface: 438.767  Negative charged surface: 214.79  Volume: 349.625
  Hydrophobic surface: 487.575  Hydrophilic surface: 165.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.