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PUBCHEM-ZINC00987051

 MMsINC code: MMs02750120
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9329 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: 0.0945791  Sterimol/B1: 2.08264  Sterimol/B2: 4.34975  Sterimol/B3: 5.6777
  Sterimol/B4: 7.96404  Sterimol/L: 19.4404 
 
 Surface and Volume Properties
  Accessible surface: 700.519  Positive charged surface: 438.872  Negative charged surface: 261.646  Volume: 401.375
  Hydrophobic surface: 564.245  Hydrophilic surface: 136.274
 
 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.