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CHEMBLOCK-ZINC00108959

 MMsINC code: MMs00498990
Type: Neutral
Formula: C15H14N2OS2
SMILES:   s1cccc1C1NC(=S)NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C15H14N2OS2/c1-18-11-6-4-10(5-7-11)12-9-13(17-15(19)16-12)14-3-2-8-20-14/h2-9,13H,1H3,(H2,16,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -4.93403  SlogP: 3.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611941  Sterimol/B1: 3.09061  Sterimol/B2: 3.51748  Sterimol/B3: 3.91698
  Sterimol/B4: 8.16151  Sterimol/L: 14.9468 
 
 Surface and Volume Properties
  Accessible surface: 533.234  Positive charged surface: 278.91  Negative charged surface: 254.323  Volume: 278.5
  Hydrophobic surface: 406.067  Hydrophilic surface: 127.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.