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CHEMBRIDGE-ZINC01063716

 MMsINC code: MMs00656466
Type: Neutral
Formula: C12H20N2OS
SMILES:   S=C(N1CCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C12H20N2OS/c15-11(12(16)14-8-4-5-9-14)13-10-6-2-1-3-7-10/h10H,1-9H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=46.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -3.32511  SlogP: 1.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617792  Sterimol/B1: 3.05248  Sterimol/B2: 3.16808  Sterimol/B3: 3.55569
  Sterimol/B4: 5.32543  Sterimol/L: 14.8484 
 
 Surface and Volume Properties
  Accessible surface: 473.975  Positive charged surface: 346.407  Negative charged surface: 127.568  Volume: 242.625
  Hydrophobic surface: 381.875  Hydrophilic surface: 92.1
 
 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.