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COMGENEX-ZINC04706101

 MMsINC code: MMs01153088
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1nc(nc1N(C(C)C)CCC(=O)Nc1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C22H26N4OS/c1-16(2)26(14-13-21(27)23-19-11-9-17(3)10-12-19)22-24-20(25-28-22)15-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -5.89194  SlogP: 4.68089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696889  Sterimol/B1: 3.67127  Sterimol/B2: 3.88092  Sterimol/B3: 4.65207
  Sterimol/B4: 9.20599  Sterimol/L: 18.8192 
 
 Surface and Volume Properties
  Accessible surface: 714.375  Positive charged surface: 464.889  Negative charged surface: 249.486  Volume: 393
  Hydrophobic surface: 602.148  Hydrophilic surface: 112.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.