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COMGENEX-ZINC04591990

 MMsINC code: MMs01151077
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S1CC(N(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)NCCCCCC
InChI:   InChI=1/C20H30N2O5S/c1-5-6-7-8-9-21-19(23)15-12-28-13-22(15)20(24)14-10-16(25-2)18(27-4)17(11-14)26-3/h10-11,15H,5-9,12-13H2,1-4H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -4.66959  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022272  Sterimol/B1: 2.52587  Sterimol/B2: 3.69195  Sterimol/B3: 5.67639
  Sterimol/B4: 7.64211  Sterimol/L: 21.1763 
 
 Surface and Volume Properties
  Accessible surface: 727.811  Positive charged surface: 571.388  Negative charged surface: 156.424  Volume: 394.25
  Hydrophobic surface: 581.224  Hydrophilic surface: 146.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.