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ENAMINE-ZINC00127840

 MMsINC code: MMs01224810
Type: Neutral
Formula: C12H14N2OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CC
InChI:   InChI=1/C12H14N2OS/c1-2-9-13-11(15)10-7-5-3-4-6-8(7)16-12(10)14-9/h2-6H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=16.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.4544  SlogP: 2.81024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319184  Sterimol/B1: 2.92062  Sterimol/B2: 2.97455  Sterimol/B3: 3.2599
  Sterimol/B4: 5.51915  Sterimol/L: 13.9648 
 
 Surface and Volume Properties
  Accessible surface: 431.778  Positive charged surface: 297.803  Negative charged surface: 133.975  Volume: 218.875
  Hydrophobic surface: 335.548  Hydrophilic surface: 96.23
 
 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.