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PUBCHEM-ZINC00987050

 MMsINC code: MMs02750119
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C22H30N2O3S/c1-4-16-24(17-5-2)28(26,27)20-14-12-19(13-15-20)23-22(25)21(6-3)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -5.10485  SlogP: 4.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985817  Sterimol/B1: 2.14706  Sterimol/B2: 2.34411  Sterimol/B3: 6.84948
  Sterimol/B4: 8.0889  Sterimol/L: 17.1869 
 
 Surface and Volume Properties
  Accessible surface: 698.246  Positive charged surface: 442.735  Negative charged surface: 255.512  Volume: 402.375
  Hydrophobic surface: 552.384  Hydrophilic surface: 145.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.