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ENAMINE-ZINC03218108

 MMsINC code: MMs01311569
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1cc(nc1NC(=O)CN1CCOCC1)-c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O2S/c1-12-2-4-13(5-3-12)14-11-22-16(17-14)18-15(20)10-19-6-8-21-9-7-19/h2-5,11H,6-10H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=93.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.11681  SlogP: 2.38922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159526  Sterimol/B1: 3.10857  Sterimol/B2: 3.19007  Sterimol/B3: 3.21352
  Sterimol/B4: 4.82805  Sterimol/L: 19.4059 
 
 Surface and Volume Properties
  Accessible surface: 581.855  Positive charged surface: 394.807  Negative charged surface: 187.048  Volume: 298.875
  Hydrophobic surface: 505.188  Hydrophilic surface: 76.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01311570
ENAMINE-ZINC03218108