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ENAMINE-ZINC04997366

 MMsINC code: MMs01573856
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c(nnc1SCC(=O)c1ccc(OC)cc1)NCc1ccccc1
InChI:   InChI=1/C18H17N3O2S2/c1-23-15-9-7-14(8-10-15)16(22)12-24-18-21-20-17(25-18)19-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=69.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -6.66022  SlogP: 4.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186938  Sterimol/B1: 2.00942  Sterimol/B2: 3.61635  Sterimol/B3: 3.61936
  Sterimol/B4: 7.67294  Sterimol/L: 21.8913 
 
 Surface and Volume Properties
  Accessible surface: 656.765  Positive charged surface: 361.623  Negative charged surface: 295.142  Volume: 340.5
  Hydrophobic surface: 505.345  Hydrophilic surface: 151.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.