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PUBCHEM-ZINC04820626

 MMsINC code: MMs03174975
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C20H30N2O5S/c1-15-12-18(28(24,25)22-16-6-3-2-4-7-16)9-10-19(15)27-14-20(23)21-13-17-8-5-11-26-17/h9-10,12,16-17,22H,2-8,11,13-14H2,1H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -3.77244  SlogP: 2.28002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447861  Sterimol/B1: 2.34078  Sterimol/B2: 2.84979  Sterimol/B3: 5.55957
  Sterimol/B4: 9.79022  Sterimol/L: 19.4734 
 
 Surface and Volume Properties
  Accessible surface: 714.978  Positive charged surface: 509.784  Negative charged surface: 205.194  Volume: 387
  Hydrophobic surface: 575.166  Hydrophilic surface: 139.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.