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IBS-ZINC06658701

 MMsINC code: MMs01959489
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H27N3O2S/c1-15-7-9-18(10-8-15)24-21(26)19(11-12-28-2)25-22(27)20-13-16-5-3-4-6-17(16)14-23-20/h3-10,19-20,23H,11-14H2,1-2H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.14582  SlogP: 3.15229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203734  Sterimol/B1: 2.54511  Sterimol/B2: 3.4481  Sterimol/B3: 3.9987
  Sterimol/B4: 10.9639  Sterimol/L: 19.0385 
 
 Surface and Volume Properties
  Accessible surface: 708.994  Positive charged surface: 433.028  Negative charged surface: 275.967  Volume: 392.875
  Hydrophobic surface: 585.132  Hydrophilic surface: 123.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.