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ENAMINE-ZINC03282807

 MMsINC code: MMs01348975
Type: Neutral
Formula: C19H17N3OS
SMILES:   s1c2c(nc1C1CC(=O)N(CCc3ccccc3)C1=N)cccc2
InChI:   InChI=1/C19H17N3OS/c20-18-14(19-21-15-8-4-5-9-16(15)24-19)12-17(23)22(18)11-10-13-6-2-1-3-7-13/h1-9,14,20H,10-12H2/b20-18+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -4.32618  SlogP: 3.83214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593387  Sterimol/B1: 3.07279  Sterimol/B2: 3.71245  Sterimol/B3: 3.83175
  Sterimol/B4: 6.18186  Sterimol/L: 18.6322 
 
 Surface and Volume Properties
  Accessible surface: 592.493  Positive charged surface: 325.622  Negative charged surface: 266.871  Volume: 319
  Hydrophobic surface: 495.362  Hydrophilic surface: 97.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01348976
ENAMINE-ZINC03282807