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IFLAB-ZINC04314731

 MMsINC code: MMs02038981
Type: Neutral
Formula: C11H10N2O2S2
SMILES:   s1cccc1C(=O)CSC1=NC(=O)NC(=C1)C
InChI:   InChI=1/C11H10N2O2S2/c1-7-5-10(13-11(15)12-7)17-6-8(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=20.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.345 g/mol  logS: -3.92652  SlogP: 2.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695566  Sterimol/B1: 2.37492  Sterimol/B2: 2.51189  Sterimol/B3: 3.46378
  Sterimol/B4: 5.24689  Sterimol/L: 15.9523 
 
 Surface and Volume Properties
  Accessible surface: 478.393  Positive charged surface: 220.39  Negative charged surface: 258.003  Volume: 229.625
  Hydrophobic surface: 314.889  Hydrophilic surface: 163.504
 
 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.