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AURORAFEINCHEMIE-ZINC02643864

 MMsINC code: MMs00455304
Type: Neutral
Formula: C18H27N3O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(OCC(=O)N)=O
InChI:   InChI=1/C18H27N3O6S/c1-5-21(6-2)28(25,26)14-9-7-8-13(10-14)17(23)20-16(12(3)4)18(24)27-11-15(19)22/h7-10,12,16H,5-6,11H2,1-4H3,(H2,19,22)(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.495 g/mol  logS: -3.51647  SlogP: 0.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321379  Sterimol/B1: 2.58513  Sterimol/B2: 2.67674  Sterimol/B3: 4.83612
  Sterimol/B4: 7.18858  Sterimol/L: 20.8968 
 
 Surface and Volume Properties
  Accessible surface: 670.681  Positive charged surface: 422.679  Negative charged surface: 248.002  Volume: 377.375
  Hydrophobic surface: 383.631  Hydrophilic surface: 287.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.