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IBS-ZINC00083919

 MMsINC code: MMs01729627
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)=64.2376 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: 0.0585221  Sterimol/B1: 2.5244  Sterimol/B2: 4.36108  Sterimol/B3: 4.87444
  Sterimol/B4: 5.50331  Sterimol/L: 17.6585 
 
 Surface and Volume Properties
  Accessible surface: 590.887  Positive charged surface: 419.307  Negative charged surface: 171.58  Volume: 311.25
  Hydrophobic surface: 365.83  Hydrophilic surface: 225.057
 
 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:


MMs01729626
IBS-ZINC00083919