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ENAMINE-ZINC03262837

 MMsINC code: MMs01337749
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(C=1C(=O)NC(=O)N(CCCC)C=1N)c1ccccc1
InChI:   InChI=1/C14H17N3O2S/c1-2-3-9-17-12(15)11(13(18)16-14(17)19)20-10-7-5-4-6-8-10/h4-8H,2-3,9,15H2,1H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=26.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.27867  SlogP: 2.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609355  Sterimol/B1: 2.93273  Sterimol/B2: 3.35889  Sterimol/B3: 3.65545
  Sterimol/B4: 5.2826  Sterimol/L: 16.4981 
 
 Surface and Volume Properties
  Accessible surface: 516.36  Positive charged surface: 309.923  Negative charged surface: 206.437  Volume: 271.625
  Hydrophobic surface: 323.642  Hydrophilic surface: 192.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.