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ASINEX-ZINC01082421

 MMsINC code: MMs00228572
Type: Neutral
Formula: C17H10N2O2S2
SMILES:   S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(c2ccccc2)C1=S
InChI:   InChI=1/C17H10N2O2S2/c20-15-13(11-8-4-5-9-12(11)18-15)14-16(21)19(17(22)23-14)10-6-2-1-3-7-10/h1-9H,(H,18,20)/b14-13-

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Potential Energy
Epot(MMFF94)=104.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -6.42233  SlogP: 3.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555423  Sterimol/B1: 3.5891  Sterimol/B2: 3.67573  Sterimol/B3: 3.74882
  Sterimol/B4: 6.91422  Sterimol/L: 14.9187 
 
 Surface and Volume Properties
  Accessible surface: 532.652  Positive charged surface: 244.675  Negative charged surface: 287.977  Volume: 291.5
  Hydrophobic surface: 340.522  Hydrophilic surface: 192.13
 
 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.