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IFLAB-ZINC05250757

 MMsINC code: MMs02082404
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCc2ccccc2OC)cc1
InChI:   InChI=1/C20H23N3O5S/c1-28-18-7-3-2-6-15(18)14-21-19(24)20(25)22-16-8-10-17(11-9-16)23-12-4-5-13-29(23,26)27/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -4.04376  SlogP: 2.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588641  Sterimol/B1: 2.40306  Sterimol/B2: 2.42743  Sterimol/B3: 6.66809
  Sterimol/B4: 6.67426  Sterimol/L: 19.7686 
 
 Surface and Volume Properties
  Accessible surface: 680.265  Positive charged surface: 440.553  Negative charged surface: 239.712  Volume: 375
  Hydrophobic surface: 521.088  Hydrophilic surface: 159.177
 
 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.