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CHEMDIV-ZINC06875042

MMsINC code: MMs01050539

Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C20H22N2O4S/c1-27(25,26)12-11-18(19(23)21-13-15-7-3-2-4-8-15)22-14-16-9-5-6-10-17(16)20(22)24/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -3.80083  SlogP: 2.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091672  Sterimol/B1: 2.47095  Sterimol/B2: 3.44446  Sterimol/B3: 4.35891
  Sterimol/B4: 9.33089  Sterimol/L: 17.9323 
 
 Surface and Volume Properties
  Accessible surface: 658.518  Positive charged surface: 367.884  Negative charged surface: 290.634  Volume: 358.75
  Hydrophobic surface: 527.243  Hydrophilic surface: 131.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.