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OTAVA-ZINC05375642

 MMsINC code: MMs02595399
Type: Neutral
Formula: C14H18N2OS
SMILES:   S1\C(\NC(=O)C1C)=N/c1ccc(cc1)CCCC
InChI:   InChI=1/C14H18N2OS/c1-3-4-5-11-6-8-12(9-7-11)15-14-16-13(17)10(2)18-14/h6-10H,3-5H2,1-2H3,(H,15,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=22.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -5.61252  SlogP: 3.26817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376841  Sterimol/B1: 2.2806  Sterimol/B2: 3.6414  Sterimol/B3: 4.18457
  Sterimol/B4: 5.24333  Sterimol/L: 17.1349 
 
 Surface and Volume Properties
  Accessible surface: 519.311  Positive charged surface: 332.346  Negative charged surface: 186.966  Volume: 259.25
  Hydrophobic surface: 352.192  Hydrophilic surface: 167.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.