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IFLAB-ZINC05153971

 MMsINC code: MMs02075675
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC)=O)c1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C21H22N2O5S/c1-3-28-21(25)16-8-4-5-9-18(16)22-29(26,27)15-11-14-7-6-10-23-19(14)17(12-15)13(2)20(23)24/h4-5,8-9,11-13,22H,3,6-7,10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.62304  SlogP: 3.06037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246664  Sterimol/B1: 2.49788  Sterimol/B2: 2.53206  Sterimol/B3: 7.6061
  Sterimol/B4: 8.70477  Sterimol/L: 14.669 
 
 Surface and Volume Properties
  Accessible surface: 638.519  Positive charged surface: 409.816  Negative charged surface: 228.703  Volume: 368
  Hydrophobic surface: 461.733  Hydrophilic surface: 176.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.