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COMGENEX-ZINC04882609

 MMsINC code: MMs01166002
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CC)c1ccccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2S/c1-4-18(16-8-6-5-7-9-16)20(28)23-15(3)19(27)24-22-26-25-21(29-22)17-12-10-14(2)11-13-17/h5-13,15,18H,4H2,1-3H3,(H,23,28)(H,24,26,27)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -7.7309  SlogP: 4.15052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259651  Sterimol/B1: 2.44598  Sterimol/B2: 3.44996  Sterimol/B3: 4.89071
  Sterimol/B4: 7.6612  Sterimol/L: 23.2242 
 
 Surface and Volume Properties
  Accessible surface: 718.545  Positive charged surface: 410.397  Negative charged surface: 308.148  Volume: 392.125
  Hydrophobic surface: 558.728  Hydrophilic surface: 159.817
 
 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.