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IFLAB-ZINC04518962

 MMsINC code: MMs02058185
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S(=O)(=O)(C(CNC(=O)C(=O)NCC(C)C)c1occc1)c1ccccc1
InChI:   InChI=1/C18H22N2O5S/c1-13(2)11-19-17(21)18(22)20-12-16(15-9-6-10-25-15)26(23,24)14-7-4-3-5-8-14/h3-10,13,16H,11-12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -4.12093  SlogP: 1.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413182  Sterimol/B1: 3.43063  Sterimol/B2: 4.28766  Sterimol/B3: 4.33203
  Sterimol/B4: 6.23119  Sterimol/L: 18.9332 
 
 Surface and Volume Properties
  Accessible surface: 640.299  Positive charged surface: 377.624  Negative charged surface: 262.675  Volume: 345.375
  Hydrophobic surface: 461.513  Hydrophilic surface: 178.786
 
 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.