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CHEMDIV-ZINC02500815

 MMsINC code: MMs00882446
Type: Neutral
Formula: C17H14N4OS4
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)Nc1cc2sc(SC)nc2cc1
InChI:   InChI=1/C17H14N4OS4/c1-23-16-20-12-5-3-10(7-14(12)25-16)19-15(22)8-24-17-21-11-4-2-9(18)6-13(11)26-17/h2-7H,8,18H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=70.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.59 g/mol  logS: -7.71869  SlogP: 4.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573335  Sterimol/B1: 2.50228  Sterimol/B2: 3.22899  Sterimol/B3: 4.23631
  Sterimol/B4: 4.46294  Sterimol/L: 23.6003 
 
 Surface and Volume Properties
  Accessible surface: 671.296  Positive charged surface: 338.699  Negative charged surface: 332.597  Volume: 350.25
  Hydrophobic surface: 441.647  Hydrophilic surface: 229.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.