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IFLAB-ZINC05182949

 MMsINC code: MMs02078342
Type: Neutral
Formula: C14H16N2OS
SMILES:   S\1c2c(N(CCC)/C/1=N/C(=O)C1CC1)cccc2
InChI:   InChI=1/C14H16N2OS/c1-2-9-16-11-5-3-4-6-12(11)18-14(16)15-13(17)10-7-8-10/h3-6,10H,2,7-9H2,1H3/b15-14-

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Potential Energy
Epot(MMFF94)=53.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.43139  SlogP: 3.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471223  Sterimol/B1: 2.0612  Sterimol/B2: 2.96479  Sterimol/B3: 3.05523
  Sterimol/B4: 9.17421  Sterimol/L: 14.4303 
 
 Surface and Volume Properties
  Accessible surface: 497.585  Positive charged surface: 306.65  Negative charged surface: 190.935  Volume: 256
  Hydrophobic surface: 361.419  Hydrophilic surface: 136.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.