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PUBCHEM-ZINC03100243

 MMsINC code: MMs02993506
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2OC)c1NC(=O)c1cccnc1
InChI:   InChI=1/C22H21N3O3S/c1-28-17-10-4-3-9-16(17)24-21(27)19-15-8-2-5-11-18(15)29-22(19)25-20(26)14-7-6-12-23-13-14/h3-4,6-7,9-10,12-13H,2,5,8,11H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.17092  SlogP: 4.53504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113969  Sterimol/B1: 2.35339  Sterimol/B2: 3.80814  Sterimol/B3: 6.48203
  Sterimol/B4: 10.783  Sterimol/L: 15.4035 
 
 Surface and Volume Properties
  Accessible surface: 666.681  Positive charged surface: 461.53  Negative charged surface: 205.151  Volume: 377.5
  Hydrophobic surface: 584.994  Hydrophilic surface: 81.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.