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CHEMDIV-ZINC00955928

 MMsINC code: MMs00860302
Type: Neutral
Formula: C18H16N2O4S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1cc(C)c(OC)cc1
InChI:   InChI=1/C18H16N2O4S/c1-10-7-11(3-6-16(10)24-2)14-9-25-18(20-14)19-12-4-5-13(17(22)23)15(21)8-12/h3-9,21H,1-2H3,(H,19,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=102.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -4.69005  SlogP: 4.27452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162541  Sterimol/B1: 2.04427  Sterimol/B2: 2.80097  Sterimol/B3: 3.29173
  Sterimol/B4: 6.49853  Sterimol/L: 20.5688 
 
 Surface and Volume Properties
  Accessible surface: 595.706  Positive charged surface: 371.283  Negative charged surface: 224.423  Volume: 317.75
  Hydrophobic surface: 419.577  Hydrophilic surface: 176.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00860303
CHEMDIV-ZINC00955928