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IFLAB-ZINC04331310

 MMsINC code: MMs02042677
Type: Neutral
Formula: C18H15N3O2S2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)Nc2nc(ccc2)C)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H15N3O2S2/c1-11-4-3-5-15(19-11)20-16(22)13-8-6-12(7-9-13)10-14-17(23)21(2)18(24)25-14/h3-10H,1-2H3,(H,19,20,22)/b14-10+

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Potential Energy
Epot(MMFF94)=79.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -5.57445  SlogP: 3.47332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267924  Sterimol/B1: 2.16646  Sterimol/B2: 2.61246  Sterimol/B3: 4.16276
  Sterimol/B4: 7.23084  Sterimol/L: 19.9455 
 
 Surface and Volume Properties
  Accessible surface: 613.048  Positive charged surface: 328.441  Negative charged surface: 284.607  Volume: 329.875
  Hydrophobic surface: 424.722  Hydrophilic surface: 188.326
 
 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.