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PUBCHEM-ZINC00629507

 MMsINC code: MMs02716028
Type: Neutral
Formula: C19H22N4O5S
SMILES:   S(=O)(=O)(NNC(=O)c1n2c(nc1C)C=CC=C2)c1cc(OCC)ccc1OCC
InChI:   InChI=1/C19H22N4O5S/c1-4-27-14-9-10-15(28-5-2)16(12-14)29(25,26)22-21-19(24)18-13(3)20-17-8-6-7-11-23(17)18/h6-12,22H,4-5H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -4.01022  SlogP: 2.10972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277393  Sterimol/B1: 2.00855  Sterimol/B2: 4.05506  Sterimol/B3: 6.31427
  Sterimol/B4: 11.6415  Sterimol/L: 13.2983 
 
 Surface and Volume Properties
  Accessible surface: 664.981  Positive charged surface: 398.211  Negative charged surface: 266.77  Volume: 370.125
  Hydrophobic surface: 490.315  Hydrophilic surface: 174.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.