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AURORAFEINCHEMIE-ZINC02438111

 MMsINC code: MMs00453525
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(CC)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O5S/c1-4-14(3)17(19(23)24)20-18(22)15-9-11-21(12-10-15)27(25,26)16-7-5-13(2)6-8-16/h5-8,14-15,17H,4,9-12H2,1-3H3,(H,20,22)(H,23,24)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.4956  SlogP: 2.01122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618106  Sterimol/B1: 2.21677  Sterimol/B2: 3.67186  Sterimol/B3: 4.60821
  Sterimol/B4: 7.26538  Sterimol/L: 18.7867 
 
 Surface and Volume Properties
  Accessible surface: 658.101  Positive charged surface: 407.975  Negative charged surface: 250.126  Volume: 370
  Hydrophobic surface: 460.35  Hydrophilic surface: 197.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00453526
AURORAFEINCHEMIE-ZINC02438111