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CHEMDIV-ZINC02930469

 MMsINC code: MMs00893519
Type: Neutral
Formula: C24H22N2O3S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3cc(OCCCC)ccc3)cc1O)cccc2
InChI:   InChI=1/C24H22N2O3S/c1-2-3-13-29-18-8-6-7-16(14-18)23(28)25-17-11-12-19(21(27)15-17)24-26-20-9-4-5-10-22(20)30-24/h4-12,14-15,27H,2-3,13H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -7.45827  SlogP: 6.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930861  Sterimol/B1: 2.5109  Sterimol/B2: 2.70318  Sterimol/B3: 3.65511
  Sterimol/B4: 6.92252  Sterimol/L: 25.4071 
 
 Surface and Volume Properties
  Accessible surface: 733.37  Positive charged surface: 443.575  Negative charged surface: 289.795  Volume: 396
  Hydrophobic surface: 608.921  Hydrophilic surface: 124.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.