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PUBCHEM-ZINC05900694

 MMsINC code: MMs03435917
Type: Ionized
Formula: C16H20N3O2S+
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)CC
InChI:   InChI=1/C16H19N3O2S/c1-2-18-7-9-19(10-8-18)16-17-15(21)14(22-16)11-12-3-5-13(20)6-4-12/h3-6,11,20H,2,7-10H2,1H3/p+1/b14-11+

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Potential Energy
Epot(MMFF94)=61.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.421 g/mol  logS: -3.06704  SlogP: 0.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531096  Sterimol/B1: 2.37836  Sterimol/B2: 3.40443  Sterimol/B3: 4.12761
  Sterimol/B4: 4.8608  Sterimol/L: 18.7635 
 
 Surface and Volume Properties
  Accessible surface: 570.552  Positive charged surface: 397.702  Negative charged surface: 172.85  Volume: 305.125
  Hydrophobic surface: 372.588  Hydrophilic surface: 197.964
 
 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:


MMs03435916
PUBCHEM-ZINC05900694