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ENAMINE-ZINC02642616

 MMsINC code: MMs01269814
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S(CCOc1ccc(cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H16N2O4S/c1-12-2-5-14(6-3-12)21-8-9-25-18-20-19-17(24-18)13-4-7-15-16(10-13)23-11-22-15/h2-7,10H,8-9,11H2,1H3

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Potential Energy
Epot(MMFF94)=77.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -7.24879  SlogP: 3.94482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042123  Sterimol/B1: 2.49285  Sterimol/B2: 2.7388  Sterimol/B3: 3.8771
  Sterimol/B4: 4.34249  Sterimol/L: 22.88 
 
 Surface and Volume Properties
  Accessible surface: 635.962  Positive charged surface: 369.491  Negative charged surface: 266.471  Volume: 324.125
  Hydrophobic surface: 464.597  Hydrophilic surface: 171.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.