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ASINEX-ZINC00813378

 MMsINC code: MMs00176449
Type: Neutral
Formula: C18H16N2O5S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H16N2O5S/c1-24-15-6-3-10(7-16(15)25-2)13-9-26-18(20-13)19-11-4-5-12(17(22)23)14(21)8-11/h3-9,21H,1-2H3,(H,19,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=116.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -4.57996  SlogP: 3.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153532  Sterimol/B1: 2.71228  Sterimol/B2: 2.91564  Sterimol/B3: 3.37257
  Sterimol/B4: 6.92338  Sterimol/L: 20.5547 
 
 Surface and Volume Properties
  Accessible surface: 615.609  Positive charged surface: 402.563  Negative charged surface: 213.046  Volume: 325.75
  Hydrophobic surface: 423.486  Hydrophilic surface: 192.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00176450
ASINEX-ZINC00813378