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IBS-ZINC00508213

 MMsINC code: MMs01743135
Type: Ionized
Formula: C16H20N3O3S+
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CC[NH+](CC1)CCO
InChI:   InChI=1/C16H19N3O3S/c20-9-8-18-4-6-19(7-5-18)16-17-15(22)14(23-16)11-12-2-1-3-13(21)10-12/h1-3,10-11,20-21H,4-9H2/p+1/b14-11-

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Potential Energy
Epot(MMFF94)=63.1336 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: 0.0668805  Sterimol/B1: 2.42101  Sterimol/B2: 3.31557  Sterimol/B3: 5.20492
  Sterimol/B4: 6.7037  Sterimol/L: 16.5097 
 
 Surface and Volume Properties
  Accessible surface: 586.154  Positive charged surface: 418.456  Negative charged surface: 167.698  Volume: 311.375
  Hydrophobic surface: 366.647  Hydrophilic surface: 219.507
 
 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:


MMs01743134
IBS-ZINC00508213