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CHEMDIV-ZINC03021915

 MMsINC code: MMs00903014
Type: Neutral
Formula: C21H22N6O4S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nc2[nH]c3c(cc(S(=O)(=O)N(C)C)cc3)c2
nn1
InChI:   InChI=1/C21H22N6O4S2/c1-4-31-14-7-5-13(6-8-14)22-18(28)12-32-21-24-20-19(25-26-21)16-11-15(9-10-17(16)23-20)33(29,30)27(2)3/h5-11H,4,12H2,1-3H3,(H,22,28)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.577 g/mol  logS: -7.06116  SlogP: 2.8859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148698  Sterimol/B1: 3.43897  Sterimol/B2: 3.8604  Sterimol/B3: 4.5166
  Sterimol/B4: 5.8893  Sterimol/L: 25.9637 
 
 Surface and Volume Properties
  Accessible surface: 776.526  Positive charged surface: 481.962  Negative charged surface: 288.038  Volume: 419.25
  Hydrophobic surface: 517.508  Hydrophilic surface: 259.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.