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PUBCHEM-ZINC00755261

 MMsINC code: MMs02737704
Type: Neutral
Formula: C21H22N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)-c1ccncc1
InChI:   InChI=1/C21H22N4O3S2/c26-20(24-21-23-19(15-29-21)16-9-11-22-12-10-16)17-5-7-18(8-6-17)30(27,28)25-13-3-1-2-4-14-25/h5-12,15H,1-4,13-14H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.564 g/mol  logS: -4.83276  SlogP: 4.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227234  Sterimol/B1: 2.48263  Sterimol/B2: 3.70284  Sterimol/B3: 3.87258
  Sterimol/B4: 7.28317  Sterimol/L: 22.3475 
 
 Surface and Volume Properties
  Accessible surface: 680.838  Positive charged surface: 414.857  Negative charged surface: 265.981  Volume: 394.625
  Hydrophobic surface: 560.338  Hydrophilic surface: 120.5
 
 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.