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CHEMDIV-ZINC04730527

 MMsINC code: MMs00945162
Type: Neutral
Formula: C20H32N2O5S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCCOCC)c1ccc(OC)cc1
InChI:   InChI=1/C20H32N2O5S/c1-3-27-14-4-13-21-20(23)17-7-5-16(6-8-17)15-22-28(24,25)19-11-9-18(26-2)10-12-19/h9-12,16-17,22H,3-8,13-15H2,1-2H3,(H,21,23)/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.551 g/mol  logS: -2.90616  SlogP: 2.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213067  Sterimol/B1: 3.18117  Sterimol/B2: 4.20352  Sterimol/B3: 4.2412
  Sterimol/B4: 5.6392  Sterimol/L: 25.422 
 
 Surface and Volume Properties
  Accessible surface: 745.194  Positive charged surface: 547.039  Negative charged surface: 198.155  Volume: 396.375
  Hydrophobic surface: 592.664  Hydrophilic surface: 152.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.