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ENAMINE-ZINC06946635

 MMsINC code: MMs01716156
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   s1c2cc(NC(=O)C3=NN(C)C(=O)c4c3cccc4)ccc2nc1SC
InChI:   InChI=1/C18H14N4O2S2/c1-22-17(24)12-6-4-3-5-11(12)15(21-22)16(23)19-10-7-8-13-14(9-10)26-18(20-13)25-2/h3-9H,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=102.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -6.39014  SlogP: 3.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141439  Sterimol/B1: 2.12215  Sterimol/B2: 2.97611  Sterimol/B3: 3.18941
  Sterimol/B4: 8.86391  Sterimol/L: 18.9436 
 
 Surface and Volume Properties
  Accessible surface: 615.757  Positive charged surface: 342.749  Negative charged surface: 273.007  Volume: 331.375
  Hydrophobic surface: 464.442  Hydrophilic surface: 151.315
 
 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.