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ENAMINE-ZINC03221402

 MMsINC code: MMs01313594
Type: Neutral
Formula: C18H14N2O4S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H14N2O4S/c1-11-2-4-12(5-3-11)14(21)9-25-18-20-19-17(24-18)13-6-7-15-16(8-13)23-10-22-15/h2-8H,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=80.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -7.50332  SlogP: 3.74872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397817  Sterimol/B1: 2.44687  Sterimol/B2: 2.51475  Sterimol/B3: 2.77972
  Sterimol/B4: 6.09016  Sterimol/L: 21.1184 
 
 Surface and Volume Properties
  Accessible surface: 606.732  Positive charged surface: 328.975  Negative charged surface: 277.757  Volume: 313.625
  Hydrophobic surface: 412.903  Hydrophilic surface: 193.829
 
 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.