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ASINEX-ZINC00816447

 MMsINC code: MMs00178973
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C18H20N2O5S/c1-4-20-13-8-9-14(11-6-5-7-12(15(11)13)17(20)21)26(24,25)19-16(10(2)3)18(22)23/h5-10,16,19H,4H2,1-3H3,(H,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -4.37304  SlogP: 2.2074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14049  Sterimol/B1: 2.33944  Sterimol/B2: 4.57845  Sterimol/B3: 5.0708
  Sterimol/B4: 7.5895  Sterimol/L: 15.1255 
 
 Surface and Volume Properties
  Accessible surface: 566.598  Positive charged surface: 339.414  Negative charged surface: 221.5  Volume: 330.875
  Hydrophobic surface: 342.099  Hydrophilic surface: 224.499
 
 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


MMs00178974
ASINEX-ZINC00816447