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PUBCHEM-ZINC03596062

 MMsINC code: MMs03018327
Type: Neutral
Formula: C16H14N4O2S2
SMILES:   S1c2c(-n3c1nnc3S(=O)(=O)Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C16H14N4O2S2/c1-10-7-8-11(2)12(9-10)19-24(21,22)16-18-17-15-20(16)13-5-3-4-6-14(13)23-15/h3-9,19H,1-2H3

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Potential Energy
Epot(MMFF94)=83.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.446 g/mol  logS: -5.80501  SlogP: 3.14954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116447  Sterimol/B1: 2.07743  Sterimol/B2: 3.24872  Sterimol/B3: 5.49932
  Sterimol/B4: 7.69021  Sterimol/L: 15.4641 
 
 Surface and Volume Properties
  Accessible surface: 553.708  Positive charged surface: 261.504  Negative charged surface: 292.204  Volume: 304.5
  Hydrophobic surface: 441.377  Hydrophilic surface: 112.331
 
 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.