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AURORAFEINCHEMIE-ZINC04042893

 MMsINC code: MMs00464151
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7376 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: 0.0823458  Sterimol/B1: 2.43273  Sterimol/B2: 3.79104  Sterimol/B3: 5.09331
  Sterimol/B4: 9.69763  Sterimol/L: 17.7069 
 
 Surface and Volume Properties
  Accessible surface: 674.329  Positive charged surface: 417.052  Negative charged surface: 257.277  Volume: 359.5
  Hydrophobic surface: 428.816  Hydrophilic surface: 245.513
 
 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


MMs00464152
AURORAFEINCHEMIE-ZINC04042893