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IBS-ZINC06660585

 MMsINC code: MMs01960985
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)NCCc2ccc(O)cc2)C1=O
InChI:   InChI=1/C21H20N2O5S/c1-28-17-8-4-15(5-9-17)12-18-20(26)23(21(27)29-18)13-19(25)22-11-10-14-2-6-16(24)7-3-14/h2-9,12,24H,10-11,13H2,1H3,(H,22,25)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.67504  SlogP: 2.79597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043787  Sterimol/B1: 2.53758  Sterimol/B2: 4.35193  Sterimol/B3: 4.63777
  Sterimol/B4: 5.81668  Sterimol/L: 23.196 
 
 Surface and Volume Properties
  Accessible surface: 698.188  Positive charged surface: 419.091  Negative charged surface: 279.097  Volume: 373.75
  Hydrophobic surface: 478.402  Hydrophilic surface: 219.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.