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IFLAB-ZINC01134627

 MMsINC code: MMs01983445
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C17H15N3O3S2/c1-12-2-8-15(9-3-12)25(22,23)20-14-6-4-13(5-7-14)16(21)19-17-18-10-11-24-17/h2-11,20H,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=59.5223 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: 0.0632033  Sterimol/B1: 2.16156  Sterimol/B2: 3.53299  Sterimol/B3: 3.86979
  Sterimol/B4: 8.33884  Sterimol/L: 16.9725 
 
 Surface and Volume Properties
  Accessible surface: 599.895  Positive charged surface: 320.553  Negative charged surface: 279.342  Volume: 322.875
  Hydrophobic surface: 445.941  Hydrophilic surface: 153.954
 
 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.