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PUBCHEM-ZINC05731080

 MMsINC code: MMs03363071
Type: Ionized
Formula: C16H20N3O3S+
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCO
InChI:   InChI=1/C16H19N3O3S/c20-10-9-18-5-7-19(8-6-18)16-17-15(22)14(23-16)11-12-1-3-13(21)4-2-12/h1-4,11,20-21H,5-10H2/p+1/b14-11+

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Potential Energy
Epot(MMFF94)=65.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -2.53729  SlogP: -0.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474681  Sterimol/B1: 2.22316  Sterimol/B2: 3.06071  Sterimol/B3: 4.52893
  Sterimol/B4: 4.75761  Sterimol/L: 18.8879 
 
 Surface and Volume Properties
  Accessible surface: 580.922  Positive charged surface: 417.225  Negative charged surface: 163.697  Volume: 310.625
  Hydrophobic surface: 363.415  Hydrophilic surface: 217.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03363070
PUBCHEM-ZINC05731080