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CHEMBRIDGE-ZINC02837933

 MMsINC code: MMs00723344
Type: Neutral
Formula: C13H14N2OS2
SMILES:   s1c(cnc1NC(=O)CSc1ccc(cc1)C)C
InChI:   InChI=1/C13H14N2OS2/c1-9-3-5-11(6-4-9)17-8-12(16)15-13-14-7-10(2)18-13/h3-7H,8H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=52.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.4 g/mol  logS: -4.66139  SlogP: 3.49074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00598774  Sterimol/B1: 2.51224  Sterimol/B2: 2.51399  Sterimol/B3: 3.0076
  Sterimol/B4: 4.92145  Sterimol/L: 18.4616 
 
 Surface and Volume Properties
  Accessible surface: 526.238  Positive charged surface: 299.245  Negative charged surface: 226.993  Volume: 261.625
  Hydrophobic surface: 421.505  Hydrophilic surface: 104.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.