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COMGENEX-ZINC04515475

 MMsINC code: MMs01144326
Type: Neutral
Formula: C22H28N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC)CCOC)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O3S/c1-4-20(25)23(12-13-27-3)15-21(26)24-11-9-19-18(10-14-28-19)22(24)17-7-5-16(2)6-8-17/h5-8,10,14,22H,4,9,11-13,15H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.07573  SlogP: 3.51109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24151  Sterimol/B1: 2.37368  Sterimol/B2: 3.82416  Sterimol/B3: 7.72122
  Sterimol/B4: 8.39939  Sterimol/L: 15.2251 
 
 Surface and Volume Properties
  Accessible surface: 662.029  Positive charged surface: 470.348  Negative charged surface: 191.681  Volume: 392.5
  Hydrophobic surface: 607.204  Hydrophilic surface: 54.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.