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ENAMINE-ZINC02626675

 MMsINC code: MMs01259271
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCCCC1)-c1ccccc1
InChI:   InChI=1/C18H19N3OS/c22-17-16-14(13-7-3-1-4-8-13)12-23-18(16)20-15(19-17)11-21-9-5-2-6-10-21/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=63.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.23488  SlogP: 3.6744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346237  Sterimol/B1: 3.02633  Sterimol/B2: 3.44198  Sterimol/B3: 3.47934
  Sterimol/B4: 5.17494  Sterimol/L: 17.2626 
 
 Surface and Volume Properties
  Accessible surface: 559.289  Positive charged surface: 357.71  Negative charged surface: 201.579  Volume: 308.5
  Hydrophobic surface: 496.201  Hydrophilic surface: 63.088
 
 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


MMs01259272
ENAMINE-ZINC02626675