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CHEMDIV-ZINC05025730

 MMsINC code: MMs00979647
Type: Neutral
Formula: C17H13N3O3S2
SMILES:   s1c2cc(ccc2nc1Nc1sc2c(n1)c(OC)ccc2)C(OC)=O
InChI:   InChI=1/C17H13N3O3S2/c1-22-11-4-3-5-12-14(11)19-17(24-12)20-16-18-10-7-6-9(15(21)23-2)8-13(10)25-16/h3-8H,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=74.3133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -6.01101  SlogP: 4.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00280524  Sterimol/B1: 2.37715  Sterimol/B2: 2.37717  Sterimol/B3: 3.82121
  Sterimol/B4: 5.88167  Sterimol/L: 20.0431 
 
 Surface and Volume Properties
  Accessible surface: 613.158  Positive charged surface: 386.42  Negative charged surface: 226.738  Volume: 320.75
  Hydrophobic surface: 479.593  Hydrophilic surface: 133.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.