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COMGENEX-ZINC06871918

 MMsINC code: MMs01218951
Type: Neutral
Formula: C22H30N4O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N1CCCCC1C)CC
InChI:   InChI=1/C22H30N4O2S/c1-3-17-12-20(26-11-5-4-6-15(26)2)25-22(24-17)29-14-18-9-10-19(28-18)21(27)23-13-16-7-8-16/h9-10,12,15-16H,3-8,11,13-14H2,1-2H3,(H,23,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -6.1933  SlogP: 4.70927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103547  Sterimol/B1: 2.19564  Sterimol/B2: 2.43261  Sterimol/B3: 8.09366
  Sterimol/B4: 8.86119  Sterimol/L: 19.9571 
 
 Surface and Volume Properties
  Accessible surface: 765.185  Positive charged surface: 524.246  Negative charged surface: 240.939  Volume: 411.875
  Hydrophobic surface: 558.243  Hydrophilic surface: 206.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.