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IFLAB-ZINC02709406

 MMsINC code: MMs01997929
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(OCCCCC)ccc2)cc1
InChI:   InChI=1/C23H26N4O4S/c1-3-4-5-15-31-20-8-6-7-18(16-20)22(28)26-19-9-11-21(12-10-19)32(29,30)27-23-24-14-13-17(2)25-23/h6-14,16H,3-5,15H2,1-2H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.4445  SlogP: 4.40712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026039  Sterimol/B1: 4.12183  Sterimol/B2: 4.16422  Sterimol/B3: 4.64467
  Sterimol/B4: 5.96318  Sterimol/L: 25.2472 
 
 Surface and Volume Properties
  Accessible surface: 783.999  Positive charged surface: 492.23  Negative charged surface: 291.769  Volume: 422.75
  Hydrophobic surface: 609.943  Hydrophilic surface: 174.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.