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PUBCHEM-ZINC02876804

 MMsINC code: MMs02950816
Type: Neutral
Formula: C22H29N3O5S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCCOC)C)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H29N3O5S/c1-15-10-11-18(14-16(15)2)25(31(5,28)29)17(3)21(26)24-20-9-7-6-8-19(20)22(27)23-12-13-30-4/h6-11,14,17H,12-13H2,1-5H3,(H,23,27)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.556 g/mol  logS: -4.85869  SlogP: 2.47284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854772  Sterimol/B1: 3.63259  Sterimol/B2: 3.7405  Sterimol/B3: 5.04734
  Sterimol/B4: 8.29059  Sterimol/L: 19.6132 
 
 Surface and Volume Properties
  Accessible surface: 730.525  Positive charged surface: 474.491  Negative charged surface: 256.034  Volume: 420.125
  Hydrophobic surface: 606.269  Hydrophilic surface: 124.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.