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IFLAB-ZINC04270372

 MMsINC code: MMs02032492
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(NS(=O)(=O)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C17H15N3O3S2/c1-12-5-7-15(8-6-12)25(22,23)20-14-4-2-3-13(11-14)16(21)19-17-18-9-10-24-17/h2-11,20H,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=61.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.962  SlogP: 3.50462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120024  Sterimol/B1: 2.12609  Sterimol/B2: 3.32784  Sterimol/B3: 4.55607
  Sterimol/B4: 8.41695  Sterimol/L: 15.7032 
 
 Surface and Volume Properties
  Accessible surface: 596.84  Positive charged surface: 314.034  Negative charged surface: 282.806  Volume: 320.625
  Hydrophobic surface: 446.939  Hydrophilic surface: 149.901
 
 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.