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PUBCHEM-ZINC06635848

 MMsINC code: MMs03832173
Type: Neutral
Formula: C21H31NO3S
SMILES:   S(=O)(=O)(NCCCOCC(CCCC)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H31NO3S/c1-3-5-9-18(4-2)17-25-15-8-14-22-26(23,24)21-13-12-19-10-6-7-11-20(19)16-21/h6-7,10-13,16,18,22H,3-5,8-9,14-15,17H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=37.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.549 g/mol  logS: -6.23678  SlogP: 4.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369097  Sterimol/B1: 3.24785  Sterimol/B2: 3.86434  Sterimol/B3: 4.4472
  Sterimol/B4: 7.25058  Sterimol/L: 20.5043 
 
 Surface and Volume Properties
  Accessible surface: 708.866  Positive charged surface: 466.039  Negative charged surface: 232.382  Volume: 383.75
  Hydrophobic surface: 582.477  Hydrophilic surface: 126.389
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.