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COMGENEX-ZINC04562424

 MMsINC code: MMs01146844
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CCCC)CC)C(CC)C)-c1ccccc1
InChI:   InChI=1/C22H32N4O2S/c1-5-8-12-16(7-3)19(27)23-18(15(4)6-2)20(28)24-22-26-25-21(29-22)17-13-10-9-11-14-17/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,23,27)(H,24,26,28)/t15-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=93.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -8.10116  SlogP: 4.8909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421561  Sterimol/B1: 3.20237  Sterimol/B2: 3.57924  Sterimol/B3: 4.14502
  Sterimol/B4: 7.76273  Sterimol/L: 23.0051 
 
 Surface and Volume Properties
  Accessible surface: 730.725  Positive charged surface: 450.801  Negative charged surface: 279.924  Volume: 416.625
  Hydrophobic surface: 564.372  Hydrophilic surface: 166.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.