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IFLAB-ZINC04223602

 MMsINC code: MMs02028208
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H23N3O2S/c1-13(2)25-11-10-17-18(12-25)28-22(19(17)20(23)26)24-21(27)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13H,10-12H2,1-2H3,(H2,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.31254  SlogP: 4.28537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249339  Sterimol/B1: 2.53146  Sterimol/B2: 3.33941  Sterimol/B3: 4.43674
  Sterimol/B4: 8.44468  Sterimol/L: 18.0976 
 
 Surface and Volume Properties
  Accessible surface: 650.331  Positive charged surface: 389.833  Negative charged surface: 250.179  Volume: 371.75
  Hydrophobic surface: 488.832  Hydrophilic surface: 161.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02028209
IFLAB-ZINC04223602