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AURORAFEINCHEMIE-ZINC02239276

 MMsINC code: MMs00452157
Type: Ionized
Formula: C19H27N2O5S-
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)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.5 g/mol  logS: -4.0695  SlogP: 0.67652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182116  Sterimol/B1: 2.09829  Sterimol/B2: 3.69097  Sterimol/B3: 5.60761
  Sterimol/B4: 9.5781  Sterimol/L: 15.0567 
 
 Surface and Volume Properties
  Accessible surface: 641.603  Positive charged surface: 394.953  Negative charged surface: 246.65  Volume: 372.375
  Hydrophobic surface: 443.575  Hydrophilic surface: 198.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00452156
AURORAFEINCHEMIE-ZINC02239276