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COMGENEX-ZINC04590873

 MMsINC code: MMs01150605
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c(cnc1NC(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)CCCC)C
InChI:   InChI=1/C19H22N4O3S2/c1-3-4-11-23(13-17(24)22-19-21-12-14(2)27-19)28(25,26)16-9-5-7-15-8-6-10-20-18(15)16/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.71237  SlogP: 3.42922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110042  Sterimol/B1: 2.89751  Sterimol/B2: 3.30761  Sterimol/B3: 5.15344
  Sterimol/B4: 8.36087  Sterimol/L: 16.6997 
 
 Surface and Volume Properties
  Accessible surface: 631.282  Positive charged surface: 396.672  Negative charged surface: 230.843  Volume: 375
  Hydrophobic surface: 513.6  Hydrophilic surface: 117.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.