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IFLAB-ZINC04086583

 MMsINC code: MMs02014472
Type: Neutral
Formula: C11H11N3OS2
SMILES:   s1c(nnc1SC)NC(=O)Cc1ccccc1
InChI:   InChI=1/C11H11N3OS2/c1-16-11-14-13-10(17-11)12-9(15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=45.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.361 g/mol  logS: -4.97769  SlogP: 2.44117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618819  Sterimol/B1: 2.38447  Sterimol/B2: 3.6165  Sterimol/B3: 3.61878
  Sterimol/B4: 5.73764  Sterimol/L: 15.7531 
 
 Surface and Volume Properties
  Accessible surface: 491.94  Positive charged surface: 250.157  Negative charged surface: 241.784  Volume: 233.5
  Hydrophobic surface: 351.293  Hydrophilic surface: 140.647
 
 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.