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COMGENEX-ZINC04406060

 MMsINC code: MMs01136388
Type: Neutral
Formula: C20H28N2O4S
SMILES:   S1CC(N(C(=O)C2CC2)C1c1cc(OC)c(OC)cc1)C(=O)NCCCC
InChI:   InChI=1/C20H28N2O4S/c1-4-5-10-21-18(23)15-12-27-20(22(15)19(24)13-6-7-13)14-8-9-16(25-2)17(11-14)26-3/h8-9,11,13,15,20H,4-7,10,12H2,1-3H3,(H,21,23)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -4.07286  SlogP: 3.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117397  Sterimol/B1: 4.4384  Sterimol/B2: 4.9078  Sterimol/B3: 5.46531
  Sterimol/B4: 6.6112  Sterimol/L: 19.3758 
 
 Surface and Volume Properties
  Accessible surface: 695.939  Positive charged surface: 516.848  Negative charged surface: 179.091  Volume: 380.625
  Hydrophobic surface: 531.971  Hydrophilic surface: 163.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.