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IFLAB-ZINC04106249

 MMsINC code: MMs02016353
Type: Neutral
Formula: C16H13N3O2S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)C2)-c1ccccc1
InChI:   InChI=1/C16H13N3O2S2/c20-16(14-7-4-8-22-14)17-15-12-9-23(21)10-13(12)18-19(15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=112.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -4.13624  SlogP: 3.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593915  Sterimol/B1: 2.47518  Sterimol/B2: 2.90801  Sterimol/B3: 3.02088
  Sterimol/B4: 10.8681  Sterimol/L: 13.8967 
 
 Surface and Volume Properties
  Accessible surface: 552.065  Positive charged surface: 284.082  Negative charged surface: 267.983  Volume: 296.5
  Hydrophobic surface: 463.754  Hydrophilic surface: 88.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.