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ENAMINE-ZINC00971127

 MMsINC code: MMs01236939
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CC
InChI:   InChI=1/C11H12N2OS/c1-2-8-12-10(14)9-6-4-3-5-7(6)15-11(9)13-8/h2-5H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=35.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.93918  SlogP: 2.42014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291063  Sterimol/B1: 2.65284  Sterimol/B2: 2.83824  Sterimol/B3: 3.29561
  Sterimol/B4: 5.48683  Sterimol/L: 13.5528 
 
 Surface and Volume Properties
  Accessible surface: 420.049  Positive charged surface: 282.035  Negative charged surface: 138.014  Volume: 202.75
  Hydrophobic surface: 320.784  Hydrophilic surface: 99.265
 
 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.