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ENAMINE-ZINC03289028

 MMsINC code: MMs01352134
Type: Neutral
Formula: C18H14N2O4S
SMILES:   S(CC1=CC(Oc2c1ccc(c2)CC)=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C18H14N2O4S/c1-2-11-5-6-13-12(9-16(21)23-15(13)8-11)10-25-18-20-19-17(24-18)14-4-3-7-22-14/h3-9H,2,10H2,1H3

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Potential Energy
Epot(MMFF94)=67.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -8.72169  SlogP: 3.98667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314438  Sterimol/B1: 2.25206  Sterimol/B2: 2.51242  Sterimol/B3: 3.83987
  Sterimol/B4: 9.11966  Sterimol/L: 18.3428 
 
 Surface and Volume Properties
  Accessible surface: 604.422  Positive charged surface: 298.581  Negative charged surface: 305.841  Volume: 313.375
  Hydrophobic surface: 394.813  Hydrophilic surface: 209.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.