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PUBCHEM-ZINC06855993

 MMsINC code: MMs03875980
Type: Ionized
Formula: C17H18N3O5S-
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)/p-1/b19-17-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.65997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.413 g/mol  logS: -3.48672  SlogP: 0.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976662  Sterimol/B1: 2.30446  Sterimol/B2: 2.49069  Sterimol/B3: 5.7749
  Sterimol/B4: 9.85502  Sterimol/L: 17.0034 
 
 Surface and Volume Properties
  Accessible surface: 643.212  Positive charged surface: 368.543  Negative charged surface: 274.668  Volume: 336.75
  Hydrophobic surface: 334.794  Hydrophilic surface: 308.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03875979
PUBCHEM-ZINC06855993