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PUBCHEM-ZINC06856020

 MMsINC code: MMs03876013
Type: Neutral
Formula: C17H19N3O5S
SMILES:   S1\C(=N/c2ccc(O)cc2)\N(CC=C)C(=O)C1CC(=O)NCCC(O)=O
InChI:   InChI=1/C17H19N3O5S/c1-2-9-20-16(25)13(10-14(22)18-8-7-15(23)24)26-17(20)19-11-3-5-12(21)6-4-11/h2-6,13,21H,1,7-10H2,(H,18,22)(H,23,24)/b19-17-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=20.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -3.22627  SlogP: 1.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562095  Sterimol/B1: 2.5787  Sterimol/B2: 3.03099  Sterimol/B3: 4.08843
  Sterimol/B4: 10.2661  Sterimol/L: 17.6458 
 
 Surface and Volume Properties
  Accessible surface: 646.293  Positive charged surface: 400.248  Negative charged surface: 246.045  Volume: 333.75
  Hydrophobic surface: 348.173  Hydrophilic surface: 298.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03876014
PUBCHEM-ZINC06856020