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IFLAB-ZINC02709400

 MMsINC code: MMs01997927
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(OCCCC)ccc2)cc1
InChI:   InChI=1/C22H24N4O4S/c1-3-4-14-30-19-7-5-6-17(15-19)21(27)25-18-8-10-20(11-9-18)31(28,29)26-22-23-13-12-16(2)24-22/h5-13,15H,3-4,14H2,1-2H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -5.92928  SlogP: 4.01702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299886  Sterimol/B1: 3.89773  Sterimol/B2: 4.38292  Sterimol/B3: 5.25439
  Sterimol/B4: 5.4168  Sterimol/L: 24.0487 
 
 Surface and Volume Properties
  Accessible surface: 750.851  Positive charged surface: 466.753  Negative charged surface: 284.098  Volume: 407.25
  Hydrophobic surface: 576.515  Hydrophilic surface: 174.336
 
 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.