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ASINEX-ZINC00932562

 MMsINC code: MMs00225346
Type: Neutral
Formula: C22H29N5O5S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C
InChI:   InChI=1/C22H29N5O5S/c1-13(2)27-18-19(25(3)22(30)26(4)20(18)29)24-21(27)33-12-17(28)23-10-9-14-7-8-15(31-5)16(11-14)32-6/h7-8,11,13H,9-10,12H2,1-6H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.57 g/mol  logS: -5.06859  SlogP: 2.66947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504386  Sterimol/B1: 2.55747  Sterimol/B2: 2.8935  Sterimol/B3: 6.6364
  Sterimol/B4: 9.08494  Sterimol/L: 23.5479 
 
 Surface and Volume Properties
  Accessible surface: 798.018  Positive charged surface: 615.597  Negative charged surface: 182.421  Volume: 440
  Hydrophobic surface: 589.049  Hydrophilic surface: 208.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.