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IFLAB-ZINC02708220

MMsINC code: MMs01997565

Type: Neutral
Formula: C16H13N3O2S2
SMILES:   s1c(nnc1SCc1ccccc1)NC(=O)\C=C\c1occc1
InChI:   InChI=1/C16H13N3O2S2/c20-14(9-8-13-7-4-10-21-13)17-15-18-19-16(23-15)22-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,18,20)/b9-8+

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Potential Energy
Epot(MMFF94)=36.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -6.94151  SlogP: 4.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191465  Sterimol/B1: 3.61729  Sterimol/B2: 3.6175  Sterimol/B3: 3.74726
  Sterimol/B4: 4.55284  Sterimol/L: 22.3403 
 
 Surface and Volume Properties
  Accessible surface: 612.266  Positive charged surface: 281.514  Negative charged surface: 330.752  Volume: 308.125
  Hydrophobic surface: 464.161  Hydrophilic surface: 148.105
 
 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.