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PUBCHEM-ZINC05650100

 MMsINC code: MMs03336270
Type: Neutral
Formula: C16H10N4O2S2
SMILES:   S1C=2N(N=C1)C(=N)\C(=C\c1oc(Sc3ccccc3)cc1)\C(=O)N=2
InChI:   InChI=1/C16H10N4O2S2/c17-14-12(15(21)19-16-20(14)18-9-23-16)8-10-6-7-13(22-10)24-11-4-2-1-3-5-11/h1-9,17H/b12-8-,17-14-

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Potential Energy
Epot(MMFF94)=78.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -7.15876  SlogP: 3.67977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103278  Sterimol/B1: 2.78938  Sterimol/B2: 3.29263  Sterimol/B3: 5.21223
  Sterimol/B4: 7.16512  Sterimol/L: 14.9194 
 
 Surface and Volume Properties
  Accessible surface: 564.453  Positive charged surface: 270.987  Negative charged surface: 293.466  Volume: 301.125
  Hydrophobic surface: 351.404  Hydrophilic surface: 213.049
 
 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.