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CHEMBRIDGE-ZINC02868409

 MMsINC code: MMs00729872
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S(CCOc1ccccc1)c1nnc(n1C)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C22H26N4O2S/c1-16(2)19(23-21(27)17-10-6-4-7-11-17)20-24-25-22(26(20)3)29-15-14-28-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.82185  SlogP: 4.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379831  Sterimol/B1: 2.48568  Sterimol/B2: 3.09286  Sterimol/B3: 5.33172
  Sterimol/B4: 8.5111  Sterimol/L: 22.3467 
 
 Surface and Volume Properties
  Accessible surface: 728.919  Positive charged surface: 437.615  Negative charged surface: 291.304  Volume: 400.5
  Hydrophobic surface: 598.789  Hydrophilic surface: 130.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.