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ENAMINE-ZINC03308178

 MMsINC code: MMs01362373
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCC(CC1)C)-c1ccccc1
InChI:   InChI=1/C19H21N3OS/c1-13-7-9-22(10-8-13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=68.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.7501  SlogP: 3.9204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317927  Sterimol/B1: 2.92556  Sterimol/B2: 3.0791  Sterimol/B3: 3.56444
  Sterimol/B4: 5.72489  Sterimol/L: 18.418 
 
 Surface and Volume Properties
  Accessible surface: 583.224  Positive charged surface: 377.886  Negative charged surface: 205.338  Volume: 326.875
  Hydrophobic surface: 497.622  Hydrophilic surface: 85.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01362374
ENAMINE-ZINC03308178