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IBS-ZINC06660828

 MMsINC code: MMs01961237
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)N2CCCCC2C(O)=O)C1=O
InChI:   InChI=1/C20H20N2O5S/c23-17(21-12-5-4-10-15(21)19(25)26)13-22-18(24)16(28-20(22)27)11-6-9-14-7-2-1-3-8-14/h1-3,6-9,11,15H,4-5,10,12-13H2,(H,25,26)/b9-6+,16-11-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.62051  SlogP: 2.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466742  Sterimol/B1: 3.18864  Sterimol/B2: 3.92964  Sterimol/B3: 4.65817
  Sterimol/B4: 5.11798  Sterimol/L: 20.5336 
 
 Surface and Volume Properties
  Accessible surface: 663.688  Positive charged surface: 363.673  Negative charged surface: 300.015  Volume: 359.375
  Hydrophobic surface: 455.469  Hydrophilic surface: 208.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01961238
IBS-ZINC06660828