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AURORAFEINCHEMIE-ZINC02104498

 MMsINC code: MMs00450067
Type: Neutral
Formula: C16H24N2O5S
SMILES:   S(CCC(NC(=O)NCCc1cc(OC)c(OC)cc1)C(O)=O)C
InChI:   InChI=1/C16H24N2O5S/c1-22-13-5-4-11(10-14(13)23-2)6-8-17-16(21)18-12(15(19)20)7-9-24-3/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)(H2,17,18,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.443 g/mol  logS: -2.72395  SlogP: 1.75177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355473  Sterimol/B1: 2.64618  Sterimol/B2: 4.10718  Sterimol/B3: 4.58912
  Sterimol/B4: 6.88985  Sterimol/L: 19.2077 
 
 Surface and Volume Properties
  Accessible surface: 666.235  Positive charged surface: 471.174  Negative charged surface: 195.061  Volume: 335.75
  Hydrophobic surface: 465.412  Hydrophilic surface: 200.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00450068
AURORAFEINCHEMIE-ZINC02104498