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COMGENEX-ZINC04372346

 MMsINC code: MMs01133287
Type: Neutral
Formula: C19H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCCCC(=O)NCCOC)n1-c1ccccc1
InChI:   InChI=1/C19H22N4O2S2/c1-25-12-11-20-17(24)10-6-14-27-19-22-21-18(16-9-5-13-26-16)23(19)15-7-3-2-4-8-15/h2-5,7-9,13H,6,10-12,14H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=82.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.543 g/mol  logS: -6.0315  SlogP: 3.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212522  Sterimol/B1: 2.65675  Sterimol/B2: 4.0752  Sterimol/B3: 4.15883
  Sterimol/B4: 7.25082  Sterimol/L: 22.1536 
 
 Surface and Volume Properties
  Accessible surface: 706.308  Positive charged surface: 466.957  Negative charged surface: 239.351  Volume: 378.375
  Hydrophobic surface: 584.445  Hydrophilic surface: 121.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.