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CHEMDIV-ZINC06920222

 MMsINC code: MMs01063274
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCCC)Cc1ccc(cc1)C
InChI:   InChI=1/C22H27N3O2S/c1-3-4-11-23-21(26)17-9-10-18-19(12-17)25-22(27)20(24-18)14-28-13-16-7-5-15(2)6-8-16/h5-10,12,20,24H,3-4,11,13-14H2,1-2H3,(H,23,26)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.9563  SlogP: 4.45732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304236  Sterimol/B1: 2.72764  Sterimol/B2: 3.34592  Sterimol/B3: 3.62432
  Sterimol/B4: 10.7123  Sterimol/L: 20.667 
 
 Surface and Volume Properties
  Accessible surface: 730.128  Positive charged surface: 476.121  Negative charged surface: 254.008  Volume: 392.125
  Hydrophobic surface: 550.651  Hydrophilic surface: 179.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.