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COMGENEX-ZINC04877887

 MMsINC code: MMs01165580
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CC)c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O2S/c1-3-17(15-10-6-4-7-11-15)19(27)22-14(2)18(26)23-21-25-24-20(28-21)16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3,(H,22,27)(H,23,25,26)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -7.25698  SlogP: 3.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037266  Sterimol/B1: 2.34254  Sterimol/B2: 2.53009  Sterimol/B3: 5.83773
  Sterimol/B4: 6.54569  Sterimol/L: 22.3296 
 
 Surface and Volume Properties
  Accessible surface: 687.309  Positive charged surface: 379.221  Negative charged surface: 308.089  Volume: 373.625
  Hydrophobic surface: 524.765  Hydrophilic surface: 162.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.