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PUBCHEM-ZINC00640228

 MMsINC code: MMs02717983
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)N1CCOCC1)C)c1ccccc1)C
InChI:   InChI=1/C21H25N3O5S/c1-16(24(30(2,27)28)17-8-4-3-5-9-17)20(25)22-19-11-7-6-10-18(19)21(26)23-12-14-29-15-13-23/h3-11,16H,12-15H2,1-2H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -3.9537  SlogP: 1.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16675  Sterimol/B1: 3.03234  Sterimol/B2: 3.959  Sterimol/B3: 6.56872
  Sterimol/B4: 7.83379  Sterimol/L: 15.0114 
 
 Surface and Volume Properties
  Accessible surface: 660.203  Positive charged surface: 406.355  Negative charged surface: 253.848  Volume: 390.875
  Hydrophobic surface: 535.999  Hydrophilic surface: 124.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.