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AURORAFEINCHEMIE-ZINC04042890

 MMsINC code: MMs00464149
Type: Neutral
Formula: C18H24N2O6S
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)N1CC(O)CC1C(O)=O)C
InChI:   InChI=1/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)/t13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.464 g/mol  logS: -3.01197  SlogP: 1.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491845  Sterimol/B1: 2.50904  Sterimol/B2: 3.3997  Sterimol/B3: 3.49449
  Sterimol/B4: 11.5103  Sterimol/L: 17.6972 
 
 Surface and Volume Properties
  Accessible surface: 678.751  Positive charged surface: 418.747  Negative charged surface: 260.004  Volume: 360.625
  Hydrophobic surface: 436.484  Hydrophilic surface: 242.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00464150
AURORAFEINCHEMIE-ZINC04042890