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ENAMINE-ZINC06355822

 MMsINC code: MMs01662225
Type: Neutral
Formula: C14H17N3OS2
SMILES:   s1c(nnc1SCC)NC(=O)CC(C)c1ccccc1
InChI:   InChI=1/C14H17N3OS2/c1-3-19-14-17-16-13(20-14)15-12(18)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -5.70204  SlogP: 3.7824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035476  Sterimol/B1: 2.9385  Sterimol/B2: 3.38229  Sterimol/B3: 3.70739
  Sterimol/B4: 4.99903  Sterimol/L: 19.5346 
 
 Surface and Volume Properties
  Accessible surface: 567.086  Positive charged surface: 317.888  Negative charged surface: 249.197  Volume: 286.5
  Hydrophobic surface: 396.97  Hydrophilic surface: 170.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.