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PUBCHEM-ZINC06578525

 MMsINC code: MMs03806093
Type: Ionized
Formula: C16H20N3O2S+
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CC[NH+](CC1)C
InChI:   InChI=1/C16H19N3O2S/c1-18-7-9-19(10-8-18)16-17-15(20)14(22-16)11-12-3-5-13(21-2)6-4-12/h3-6,11H,7-10H2,1-2H3/p+1/b14-11+

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Potential Energy
Epot(MMFF94)=74.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.421 g/mol  logS: -3.15216  SlogP: 0.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511186  Sterimol/B1: 2.87096  Sterimol/B2: 2.94578  Sterimol/B3: 4.78212
  Sterimol/B4: 5.02664  Sterimol/L: 18.8716 
 
 Surface and Volume Properties
  Accessible surface: 569.932  Positive charged surface: 440.029  Negative charged surface: 129.903  Volume: 304.25
  Hydrophobic surface: 413.503  Hydrophilic surface: 156.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03806092
PUBCHEM-ZINC06578525