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COMGENEX-ZINC04709227

 MMsINC code: MMs01153667
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)Cc1ccccc1)C(CC)C)-c1ccccc1
InChI:   InChI=1/C22H24N4O2S/c1-3-15(2)19(23-18(27)14-16-10-6-4-7-11-16)20(28)24-22-26-25-21(29-22)17-12-8-5-9-13-17/h4-13,15,19H,3,14H2,1-2H3,(H,23,27)(H,24,26,28)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -7.45875  SlogP: 3.91717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458514  Sterimol/B1: 2.43196  Sterimol/B2: 2.91772  Sterimol/B3: 4.99225
  Sterimol/B4: 7.37795  Sterimol/L: 22.1704 
 
 Surface and Volume Properties
  Accessible surface: 699.288  Positive charged surface: 392.895  Negative charged surface: 306.393  Volume: 390.625
  Hydrophobic surface: 561.166  Hydrophilic surface: 138.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.