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AURORAFEINCHEMIE-ZINC02239276

 MMsINC code: MMs00452156
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O5S/c1-13(2)12-17(19(23)24)20-18(22)15-8-10-21(11-9-15)27(25,26)16-6-4-14(3)5-7-16/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.80905  SlogP: 2.01122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910671  Sterimol/B1: 2.70764  Sterimol/B2: 3.49802  Sterimol/B3: 4.13677
  Sterimol/B4: 8.20083  Sterimol/L: 17.1126 
 
 Surface and Volume Properties
  Accessible surface: 657.984  Positive charged surface: 414.553  Negative charged surface: 243.431  Volume: 370
  Hydrophobic surface: 451.667  Hydrophilic surface: 206.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00452157
AURORAFEINCHEMIE-ZINC02239276