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CHEMSTAR-ZINC04018324

 MMsINC code: MMs01088600
Type: Neutral
Formula: C21H34N2O7S
SMILES:   S(=O)(=O)(NC(CC)C(=O)N1CCOCCOCCOCCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H34N2O7S/c1-3-20(22-31(25,26)19-6-4-18(2)5-7-19)21(24)23-8-10-27-12-14-29-16-17-30-15-13-28-11-9-23/h4-7,20,22H,3,8-17H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.576 g/mol  logS: -3.01174  SlogP: 0.96052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159208  Sterimol/B1: 2.14596  Sterimol/B2: 3.92469  Sterimol/B3: 5.94727
  Sterimol/B4: 9.02331  Sterimol/L: 17.391 
 
 Surface and Volume Properties
  Accessible surface: 689.827  Positive charged surface: 512.915  Negative charged surface: 176.912  Volume: 431.125
  Hydrophobic surface: 572.53  Hydrophilic surface: 117.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.