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PUBCHEM-ZINC04773271

 MMsINC code: MMs03168944
Type: Neutral
Formula: C13H15NS2
SMILES:   S1C=C(N(c2ccccc2)C1=S)C(C)(C)C
InChI:   InChI=1/C13H15NS2/c1-13(2,3)11-9-16-12(15)14(11)10-7-5-4-6-8-10/h4-9H,1-3H3

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Potential Energy
Epot(MMFF94)=408.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.402 g/mol  logS: -4.50464  SlogP: 4.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126452  Sterimol/B1: 3.44664  Sterimol/B2: 3.62056  Sterimol/B3: 3.6241
  Sterimol/B4: 6.56956  Sterimol/L: 11.0361 
 
 Surface and Volume Properties
  Accessible surface: 421.396  Positive charged surface: 186.468  Negative charged surface: 234.928  Volume: 232.875
  Hydrophobic surface: 256.939  Hydrophilic surface: 164.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.