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IFLAB-ZINC01772177

 MMsINC code: MMs01985542
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C22H24N4O4S/c1-3-4-15-30-19-9-5-17(6-10-19)21(27)25-18-7-11-20(12-8-18)31(28,29)26-22-23-14-13-16(2)24-22/h5-14H,3-4,15H2,1-2H3,(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)=45.1052 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: 0.0291225  Sterimol/B1: 3.76722  Sterimol/B2: 3.8243  Sterimol/B3: 4.34237
  Sterimol/B4: 7.29541  Sterimol/L: 22.2084 
 
 Surface and Volume Properties
  Accessible surface: 751.838  Positive charged surface: 462.791  Negative charged surface: 289.047  Volume: 406.5
  Hydrophobic surface: 576.879  Hydrophilic surface: 174.959
 
 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.