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CHEMDIV-ZINC06771753

 MMsINC code: MMs01019319
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C16H16N4O3S2/c1-11-5-3-6-12(9-11)17-15(21)10-20(2)25(22,23)14-8-4-7-13-16(14)19-24-18-13/h3-9H,10H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=91.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -4.27854  SlogP: 2.25892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131412  Sterimol/B1: 3.32531  Sterimol/B2: 5.14288  Sterimol/B3: 5.22414
  Sterimol/B4: 5.69225  Sterimol/L: 14.4315 
 
 Surface and Volume Properties
  Accessible surface: 539.612  Positive charged surface: 338.379  Negative charged surface: 201.233  Volume: 318.375
  Hydrophobic surface: 394.821  Hydrophilic surface: 144.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.