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CHEMDIV-ZINC01088443

 MMsINC code: MMs00862517
Type: Neutral
Formula: C20H25N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H25N3O5S2/c24-29(25,22-12-14-28-15-13-22)18-6-8-19(9-7-18)30(26,27)23-11-2-1-5-20(23)17-4-3-10-21-16-17/h3-4,6-10,16,20H,1-2,5,11-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.568 g/mol  logS: -2.76739  SlogP: 2.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525786  Sterimol/B1: 3.13345  Sterimol/B2: 3.27923  Sterimol/B3: 5.10167
  Sterimol/B4: 8.53551  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 643.612  Positive charged surface: 442.689  Negative charged surface: 200.924  Volume: 388.25
  Hydrophobic surface: 527.623  Hydrophilic surface: 115.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.