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ENAMINE-ZINC03526846

 MMsINC code: MMs01491990
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S(=O)(=O)(NNC(=C)c1oc2c(c1)cccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N2O4S/c1-3-23-15-8-10-16(11-9-15)25(21,22)20-19-13(2)18-12-14-6-4-5-7-17(14)24-18/h4-12,19-20H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=93.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.50831  SlogP: 3.2853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301869  Sterimol/B1: 2.89986  Sterimol/B2: 2.93241  Sterimol/B3: 3.93911
  Sterimol/B4: 9.53176  Sterimol/L: 16.7428 
 
 Surface and Volume Properties
  Accessible surface: 630.454  Positive charged surface: 344.305  Negative charged surface: 280.721  Volume: 325.375
  Hydrophobic surface: 471.87  Hydrophilic surface: 158.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.