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ENAMINE-ZINC03218108

 MMsINC code: MMs01311570
Type: Ionized
Formula: C16H20N3O2S+
SMILES:   s1cc(nc1NC(=O)C[NH+]1CCOCC1)-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)/p+1

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Potential Energy
Epot(MMFF94)=70.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.421 g/mol  logS: -4.09242  SlogP: 0.97212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024131  Sterimol/B1: 3.03747  Sterimol/B2: 3.10945  Sterimol/B3: 3.65443
  Sterimol/B4: 5.07237  Sterimol/L: 19.5197 
 
 Surface and Volume Properties
  Accessible surface: 589.063  Positive charged surface: 400.77  Negative charged surface: 188.293  Volume: 307.5
  Hydrophobic surface: 489.675  Hydrophilic surface: 99.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01311569
ENAMINE-ZINC03218108