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IFLAB-ZINC04248058

 MMsINC code: MMs02028800
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C)(C)C)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C17H18N4O3S2/c1-17(2,3)21-26(23,24)12-6-7-13-14(9-12)25-16(19-13)20-15(22)11-5-4-8-18-10-11/h4-10,21H,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=67.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.20319  SlogP: 3.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528083  Sterimol/B1: 2.44664  Sterimol/B2: 3.72217  Sterimol/B3: 4.44206
  Sterimol/B4: 6.01947  Sterimol/L: 19.1171 
 
 Surface and Volume Properties
  Accessible surface: 609.654  Positive charged surface: 352.868  Negative charged surface: 256.786  Volume: 337
  Hydrophobic surface: 404.998  Hydrophilic surface: 204.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.