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CHEMBLOCK-ZINC01438112

 MMsINC code: MMs00525516
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2ccccc2OCC)cc1
InChI:   InChI=1/C21H26N2O4S/c1-3-27-20-10-5-4-9-19(20)21(24)22-17-11-13-18(14-12-17)28(25,26)23-15-7-6-8-16(23)2/h4-5,9-14,16H,3,6-8,15H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.72738  SlogP: 3.9007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386254  Sterimol/B1: 2.14072  Sterimol/B2: 3.98269  Sterimol/B3: 3.99131
  Sterimol/B4: 8.77489  Sterimol/L: 18.8482 
 
 Surface and Volume Properties
  Accessible surface: 666.945  Positive charged surface: 427.598  Negative charged surface: 239.347  Volume: 376.125
  Hydrophobic surface: 549.144  Hydrophilic surface: 117.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.