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PUBCHEM-ZINC06364042

 MMsINC code: MMs03688180
Type: Neutral
Formula: C20H32N2O4S
SMILES:   S(=O)(=O)(NC(C(=O)NCC1CCCCC1)CO)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H32N2O4S/c1-20(2,3)16-9-11-17(12-10-16)27(25,26)22-18(14-23)19(24)21-13-15-7-5-4-6-8-15/h9-12,15,18,22-23H,4-8,13-14H2,1-3H3,(H,21,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -5.38684  SlogP: 2.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795787  Sterimol/B1: 3.62934  Sterimol/B2: 3.71433  Sterimol/B3: 3.86957
  Sterimol/B4: 7.58602  Sterimol/L: 17.357 
 
 Surface and Volume Properties
  Accessible surface: 686.724  Positive charged surface: 463.804  Negative charged surface: 222.92  Volume: 384.625
  Hydrophobic surface: 481.901  Hydrophilic surface: 204.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.