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ENAMINE-ZINC03465728

 MMsINC code: MMs01459479
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1cccc1-c1nnc(SC2CCOC2=O)n1Cc1ccccc1
InChI:   InChI=1/C17H15N3O2S2/c21-16-14(8-9-22-16)24-17-19-18-15(13-7-4-10-23-13)20(17)11-12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=71.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -6.33542  SlogP: 3.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930228  Sterimol/B1: 2.35802  Sterimol/B2: 2.7654  Sterimol/B3: 4.7715
  Sterimol/B4: 8.50894  Sterimol/L: 15.5589 
 
 Surface and Volume Properties
  Accessible surface: 562.475  Positive charged surface: 308.542  Negative charged surface: 253.933  Volume: 317.375
  Hydrophobic surface: 449.861  Hydrophilic surface: 112.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.