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PUBCHEM-ZINC06856022

 MMsINC code: MMs03876016
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S1\C(=N/c2ccc(O)cc2)\N(CC=C)C(=O)C1CC(=O)NCCCC(O)=O
InChI:   InChI=1/C18H21N3O5S/c1-2-10-21-17(26)14(11-15(23)19-9-3-4-16(24)25)27-18(21)20-12-5-7-13(22)8-6-12/h2,5-8,14,22H,1,3-4,9-11H2,(H,19,23)(H,24,25)/b20-18-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=22.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -3.42804  SlogP: 1.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476129  Sterimol/B1: 2.71845  Sterimol/B2: 3.19381  Sterimol/B3: 3.99934
  Sterimol/B4: 10.1977  Sterimol/L: 19.096 
 
 Surface and Volume Properties
  Accessible surface: 679.252  Positive charged surface: 430.725  Negative charged surface: 248.527  Volume: 352.25
  Hydrophobic surface: 377.614  Hydrophilic surface: 301.638
 
 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


MMs03876017
PUBCHEM-ZINC06856022