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IBS-ZINC00083919

 MMsINC code: MMs01729626
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(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/b14-11-

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Potential Energy
Epot(MMFF94)=104.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -2.56168  SlogP: 0.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333537  Sterimol/B1: 2.71079  Sterimol/B2: 3.95357  Sterimol/B3: 3.96518
  Sterimol/B4: 6.22554  Sterimol/L: 17.6591 
 
 Surface and Volume Properties
  Accessible surface: 578.109  Positive charged surface: 403.564  Negative charged surface: 174.546  Volume: 304.75
  Hydrophobic surface: 371.641  Hydrophilic surface: 206.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01729627
IBS-ZINC00083919