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IFLAB-ZINC04518999

 MMsINC code: MMs02058209
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S(=O)(=O)(C(CNC(=O)C(=O)NCCC)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O5S/c1-3-10-19-17(21)18(22)20-12-16(15-5-4-11-25-15)26(23,24)14-8-6-13(2)7-9-14/h4-9,11,16H,3,10,12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -4.39308  SlogP: 1.84092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323058  Sterimol/B1: 3.72844  Sterimol/B2: 3.78061  Sterimol/B3: 3.97137
  Sterimol/B4: 7.04814  Sterimol/L: 19.993 
 
 Surface and Volume Properties
  Accessible surface: 643.21  Positive charged surface: 387.718  Negative charged surface: 255.492  Volume: 345.375
  Hydrophobic surface: 478.871  Hydrophilic surface: 164.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.