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IFLAB-ZINC05184767

 MMsINC code: MMs02079306
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C16H13N3O3S2/c20-15(18-16-17-10-11-23-16)12-6-8-13(9-7-12)19-24(21,22)14-4-2-1-3-5-14/h1-11,19H,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=56.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -4.48808  SlogP: 3.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676826  Sterimol/B1: 2.54086  Sterimol/B2: 3.25249  Sterimol/B3: 4.07302
  Sterimol/B4: 7.02374  Sterimol/L: 16.8654 
 
 Surface and Volume Properties
  Accessible surface: 566.488  Positive charged surface: 294.654  Negative charged surface: 271.834  Volume: 306.25
  Hydrophobic surface: 415.094  Hydrophilic surface: 151.394
 
 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.