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PUBCHEM-ZINC02868854

 MMsINC code: MMs02947794
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC=1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C22H32N2O4S/c1-17-15-20(10-11-21(17)28-2)29(26,27)24-14-6-9-19(16-24)22(25)23-13-12-18-7-4-3-5-8-18/h7,10-11,15,19H,3-6,8-9,12-14,16H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -3.95807  SlogP: 3.41102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719186  Sterimol/B1: 2.41335  Sterimol/B2: 3.26353  Sterimol/B3: 5.60949
  Sterimol/B4: 9.01251  Sterimol/L: 19.3538 
 
 Surface and Volume Properties
  Accessible surface: 721.044  Positive charged surface: 521.325  Negative charged surface: 199.719  Volume: 405.5
  Hydrophobic surface: 608.738  Hydrophilic surface: 112.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.