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PUBCHEM-ZINC02794570

 MMsINC code: MMs02928343
Type: Neutral
Formula: C19H22N4O4S
SMILES:   S(=O)(=O)(Nc1cn(nc1C(=O)NCc1occc1)CC)c1cc(ccc1C)C
InChI:   InChI=1/C19H22N4O4S/c1-4-23-12-16(18(21-23)19(24)20-11-15-6-5-9-27-15)22-28(25,26)17-10-13(2)7-8-14(17)3/h5-10,12,22H,4,11H2,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -4.15689  SlogP: 3.37644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179654  Sterimol/B1: 2.46835  Sterimol/B2: 4.63819  Sterimol/B3: 4.8642
  Sterimol/B4: 9.91748  Sterimol/L: 16.7478 
 
 Surface and Volume Properties
  Accessible surface: 668.264  Positive charged surface: 396.229  Negative charged surface: 272.035  Volume: 366.75
  Hydrophobic surface: 502.609  Hydrophilic surface: 165.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.