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ASINEX-ZINC00893965

 MMsINC code: MMs00210747
Type: Neutral
Formula: C21H27N3O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CN(S(=O)(=O)C)c2ccccc2CC)cc1
InChI:   InChI=1/C21H27N3O6S2/c1-3-17-6-4-5-7-20(17)24(31(2,26)27)16-21(25)22-18-8-10-19(11-9-18)32(28,29)23-12-14-30-15-13-23/h4-11H,3,12-16H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.594 g/mol  logS: -4.1756  SlogP: 1.67457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826454  Sterimol/B1: 3.49066  Sterimol/B2: 5.10745  Sterimol/B3: 5.90987
  Sterimol/B4: 6.14496  Sterimol/L: 19.2281 
 
 Surface and Volume Properties
  Accessible surface: 719.549  Positive charged surface: 441.195  Negative charged surface: 278.354  Volume: 423.75
  Hydrophobic surface: 549.26  Hydrophilic surface: 170.289
 
 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.