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IFLAB-ZINC00947845

 MMsINC code: MMs01981534
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C18H18N4O3S2/c1-22(2)15-7-3-13(4-8-15)17(23)20-14-5-9-16(10-6-14)27(24,25)21-18-19-11-12-26-18/h3-12H,1-2H3,(H,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=85.9338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -4.41549  SlogP: 3.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231323  Sterimol/B1: 3.07981  Sterimol/B2: 3.98324  Sterimol/B3: 4.47006
  Sterimol/B4: 5.83145  Sterimol/L: 19.2658 
 
 Surface and Volume Properties
  Accessible surface: 636.985  Positive charged surface: 387.615  Negative charged surface: 249.37  Volume: 349.625
  Hydrophobic surface: 486.644  Hydrophilic surface: 150.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.