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PUBCHEM-ZINC04257389

 MMsINC code: MMs03107694
Type: Neutral
Formula: C22H23N5O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1cncnc1NCCc1c2cc(OC)ccc2[nH]c1)C
InChI:   InChI=1/C22H23N5O3S/c1-30-18-6-7-21-19(11-18)16(12-25-21)8-9-24-22-20(13-23-14-26-22)15-4-3-5-17(10-15)27-31(2,28)29/h3-7,10-14,25,27H,8-9H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.524 g/mol  logS: -4.82947  SlogP: 3.65957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135858  Sterimol/B1: 2.92726  Sterimol/B2: 3.36886  Sterimol/B3: 6.38771
  Sterimol/B4: 8.67945  Sterimol/L: 17.6688 
 
 Surface and Volume Properties
  Accessible surface: 728.992  Positive charged surface: 474.286  Negative charged surface: 245.412  Volume: 400.125
  Hydrophobic surface: 512.239  Hydrophilic surface: 216.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.