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COMGENEX-ZINC06833152

 MMsINC code: MMs01212425
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCCOC)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C20H30N2O5S/c1-13(2)10-16(19(24)21-8-9-25-3)22-18(23)12-28-20(22)15-11-14(26-4)6-7-17(15)27-5/h6-7,11,13,16,20H,8-10,12H2,1-5H3,(H,21,24)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -4.42186  SlogP: 2.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335361  Sterimol/B1: 2.09125  Sterimol/B2: 4.52176  Sterimol/B3: 8.10541
  Sterimol/B4: 8.96638  Sterimol/L: 14.9904 
 
 Surface and Volume Properties
  Accessible surface: 682.755  Positive charged surface: 532.068  Negative charged surface: 150.687  Volume: 394.875
  Hydrophobic surface: 555.946  Hydrophilic surface: 126.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.