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AURORAFEINCHEMIE-ZINC03369131

 MMsINC code: MMs00456129
Type: Neutral
Formula: C20H33N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C20H33N3O4S/c1-7-23(8-2)28(26,27)17-11-9-10-16(12-17)19(24)22-18(15(5)6)20(25)21-13-14(3)4/h9-12,14-15,18H,7-8,13H2,1-6H3,(H,21,25)(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.567 g/mol  logS: -3.73306  SlogP: 2.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551708  Sterimol/B1: 3.05764  Sterimol/B2: 4.15414  Sterimol/B3: 4.45136
  Sterimol/B4: 6.84208  Sterimol/L: 21.2336 
 
 Surface and Volume Properties
  Accessible surface: 706.786  Positive charged surface: 460.431  Negative charged surface: 246.355  Volume: 405.125
  Hydrophobic surface: 487.825  Hydrophilic surface: 218.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.