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CHEMDIV-ZINC00070684

 MMsINC code: MMs00830548
Type: Neutral
Formula: C17H14N2O3S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C17H14N2O3S/c1-10-2-4-11(5-3-10)14-9-23-17(19-14)18-12-6-7-13(16(21)22)15(20)8-12/h2-9,20H,1H3,(H,18,19)(H,21,22)

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Potential Energy
Epot(MMFF94)=87.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -4.95312  SlogP: 4.26592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154464  Sterimol/B1: 2.95007  Sterimol/B2: 3.04217  Sterimol/B3: 3.89505
  Sterimol/B4: 4.17967  Sterimol/L: 19.3411 
 
 Surface and Volume Properties
  Accessible surface: 563.535  Positive charged surface: 310.52  Negative charged surface: 253.015  Volume: 295.625
  Hydrophobic surface: 389.048  Hydrophilic surface: 174.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00830549
CHEMDIV-ZINC00070684