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ENAMINE-ZINC06567106

 MMsINC code: MMs01676082
Type: Neutral
Formula: C16H17N3OS2
SMILES:   s1cccc1CNC(=O)CCCSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H17N3OS2/c20-15(17-11-12-5-3-9-21-12)8-4-10-22-16-18-13-6-1-2-7-14(13)19-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=21.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -5.25855  SlogP: 4.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152882  Sterimol/B1: 3.34155  Sterimol/B2: 3.58309  Sterimol/B3: 3.87536
  Sterimol/B4: 5.33365  Sterimol/L: 20.5868 
 
 Surface and Volume Properties
  Accessible surface: 616.769  Positive charged surface: 348.962  Negative charged surface: 267.807  Volume: 308.125
  Hydrophobic surface: 474.06  Hydrophilic surface: 142.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.