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PUBCHEM-ZINC06320828

 MMsINC code: MMs03672323
Type: Neutral
Formula: C14H18N2OS
SMILES:   S=C1NC=CC=C1C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C14H18N2OS/c17-13(12-7-4-9-16-14(12)18)15-10-8-11-5-2-1-3-6-11/h4-5,7,9H,1-3,6,8,10H2,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=56.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -4.07481  SlogP: 2.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530367  Sterimol/B1: 2.51762  Sterimol/B2: 3.20261  Sterimol/B3: 3.70106
  Sterimol/B4: 6.63271  Sterimol/L: 16.5191 
 
 Surface and Volume Properties
  Accessible surface: 507.425  Positive charged surface: 317.605  Negative charged surface: 189.82  Volume: 259.625
  Hydrophobic surface: 368.412  Hydrophilic surface: 139.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.