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PUBCHEM-ZINC06186176

 MMsINC code: MMs03587274
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCCN(C)C)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C22H29N3O3S/c1-17(26)24-21(22(27)23-13-14-25(2)3)16-29-20-11-9-19(10-12-20)28-15-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3,(H,23,27)(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.47495  SlogP: 2.8066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463554  Sterimol/B1: 1.99975  Sterimol/B2: 2.54912  Sterimol/B3: 5.48114
  Sterimol/B4: 11.6761  Sterimol/L: 21.2866 
 
 Surface and Volume Properties
  Accessible surface: 768.373  Positive charged surface: 525.472  Negative charged surface: 242.901  Volume: 413.75
  Hydrophobic surface: 656.371  Hydrophilic surface: 112.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03587275
PUBCHEM-ZINC06186176