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ENAMINE-ZINC03559725

 MMsINC code: MMs01508300
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2c(nc1NC(=O)CC1CCCC1)cccc2
InChI:   InChI=1/C14H16N2OS/c17-13(9-10-5-1-2-6-10)16-14-15-11-7-3-4-8-12(11)18-14/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=39.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -5.04179  SlogP: 3.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251039  Sterimol/B1: 2.91733  Sterimol/B2: 3.27689  Sterimol/B3: 3.38517
  Sterimol/B4: 4.2971  Sterimol/L: 16.5169 
 
 Surface and Volume Properties
  Accessible surface: 497.224  Positive charged surface: 324.707  Negative charged surface: 172.517  Volume: 249.75
  Hydrophobic surface: 421.755  Hydrophilic surface: 75.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.