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ENAMINE-ZINC02644460

 MMsINC code: MMs01271088
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CC(OC(C1)C)C)-c1ccccc1
InChI:   InChI=1/C19H21N3O2S/c1-12-8-22(9-13(2)24-12)10-16-20-18(23)17-15(11-25-19(17)21-16)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,20,21,23)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=99.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.42663  SlogP: 3.2977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399425  Sterimol/B1: 2.467  Sterimol/B2: 3.48624  Sterimol/B3: 4.22456
  Sterimol/B4: 5.39492  Sterimol/L: 18.4406 
 
 Surface and Volume Properties
  Accessible surface: 589.474  Positive charged surface: 376.004  Negative charged surface: 213.47  Volume: 331.875
  Hydrophobic surface: 474.134  Hydrophilic surface: 115.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01271089
ENAMINE-ZINC02644460