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AURORAFEINCHEMIE-ZINC04085681

 MMsINC code: MMs00468194
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S(CCC(NC(=O)c1c-2c(ccc1)C(=O)c1c-2cccc1)C(=O)NCC(O)=O)C
InChI:   InChI=1/C21H20N2O5S/c1-29-10-9-16(21(28)22-11-17(24)25)23-20(27)15-8-4-7-14-18(15)12-5-2-3-6-13(12)19(14)26/h2-8,16H,9-11H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -5.74676  SlogP: 1.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222215  Sterimol/B1: 2.50747  Sterimol/B2: 2.84289  Sterimol/B3: 7.56787
  Sterimol/B4: 9.42163  Sterimol/L: 17.4566 
 
 Surface and Volume Properties
  Accessible surface: 681.993  Positive charged surface: 373.562  Negative charged surface: 297.476  Volume: 373.125
  Hydrophobic surface: 431.762  Hydrophilic surface: 250.231
 
 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


MMs00468195
AURORAFEINCHEMIE-ZINC04085681