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COMGENEX-ZINC06709431

 MMsINC code: MMs01190524
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCc2cccnc2)C1c1ccccc1C
InChI:   InChI=1/C22H27N3O2S/c1-15(2)11-19(21(27)24-13-17-8-6-10-23-12-17)25-20(26)14-28-22(25)18-9-5-4-7-16(18)3/h4-10,12,15,19,22H,11,13-14H2,1-3H3,(H,24,27)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.16214  SlogP: 4.05702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268065  Sterimol/B1: 2.47108  Sterimol/B2: 3.74201  Sterimol/B3: 6.10891
  Sterimol/B4: 9.89575  Sterimol/L: 15.3953 
 
 Surface and Volume Properties
  Accessible surface: 650.305  Positive charged surface: 423.561  Negative charged surface: 226.745  Volume: 388.375
  Hydrophobic surface: 521.699  Hydrophilic surface: 128.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.