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AURORAFEINCHEMIE-ZINC04657137

 MMsINC code: MMs00470206
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C20H28N2O5S/c23-19(17-8-4-5-9-18(17)20(24)25)21-14-10-12-16(13-11-14)28(26,27)22-15-6-2-1-3-7-15/h10-13,15,17-18,22H,1-9H2,(H,21,23)(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -3.98771  SlogP: 3.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770205  Sterimol/B1: 3.69308  Sterimol/B2: 4.55826  Sterimol/B3: 4.62031
  Sterimol/B4: 5.48483  Sterimol/L: 17.4803 
 
 Surface and Volume Properties
  Accessible surface: 650.75  Positive charged surface: 437.769  Negative charged surface: 212.981  Volume: 371.5
  Hydrophobic surface: 480.169  Hydrophilic surface: 170.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00470207
AURORAFEINCHEMIE-ZINC04657137