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AURORAFEINCHEMIE-ZINC02408826

 MMsINC code: MMs00453163
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(CCC(NC(=O)NCC(c1ccccc1)c1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H24N2O3S/c1-26-13-12-18(19(23)24)22-20(25)21-14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,23,24)(H2,21,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.26565  SlogP: 3.324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157802  Sterimol/B1: 2.40092  Sterimol/B2: 4.07232  Sterimol/B3: 5.73558
  Sterimol/B4: 8.3455  Sterimol/L: 16.9029 
 
 Surface and Volume Properties
  Accessible surface: 679.653  Positive charged surface: 395.799  Negative charged surface: 283.854  Volume: 364.875
  Hydrophobic surface: 504.499  Hydrophilic surface: 175.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00453164
AURORAFEINCHEMIE-ZINC02408826