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AURORAFEINCHEMIE-ZINC05323054

 MMsINC code: MMs00473775
Type: Ionized
Formula: C20H27N2O5S-
SMILES:   S(CCC(NC(=O)C1N(Cc2c(C1)cccc2)C(OC(C)(C)C)=O)C(=O)[O-])C
InChI:   InChI=1/C20H28N2O5S/c1-20(2,3)27-19(26)22-12-14-8-6-5-7-13(14)11-16(22)17(23)21-15(18(24)25)9-10-28-4/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,24,25)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -4.28985  SlogP: 1.60257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948364  Sterimol/B1: 3.30189  Sterimol/B2: 3.45108  Sterimol/B3: 4.003
  Sterimol/B4: 10.6908  Sterimol/L: 15.816 
 
 Surface and Volume Properties
  Accessible surface: 661.487  Positive charged surface: 391.731  Negative charged surface: 269.755  Volume: 389.125
  Hydrophobic surface: 457.812  Hydrophilic surface: 203.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00473774
AURORAFEINCHEMIE-ZINC05323054