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CHEMDIV-ZINC06974128

 MMsINC code: MMs01068456
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c(ccc1S(=O)(=O)NCc1cc(ccc1)C)C1=NNC(=O)C=C1
InChI:   InChI=1/C16H15N3O3S2/c1-11-3-2-4-12(9-11)10-17-24(21,22)16-8-6-14(23-16)13-5-7-15(20)19-18-13/h2-9,17H,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=62.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -4.92144  SlogP: 2.19152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752779  Sterimol/B1: 2.96792  Sterimol/B2: 3.39063  Sterimol/B3: 5.39352
  Sterimol/B4: 6.2811  Sterimol/L: 18.5806 
 
 Surface and Volume Properties
  Accessible surface: 593.648  Positive charged surface: 285.849  Negative charged surface: 307.798  Volume: 311.25
  Hydrophobic surface: 400.477  Hydrophilic surface: 193.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.