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PUBCHEM-ZINC06503588

 MMsINC code: MMs03772772
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(CCC(NC(=O)COc1ccc(cc1)C(=O)CC)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H25N3O3S/c1-3-20(26)15-8-10-16(11-9-15)28-14-21(27)23-19(12-13-29-2)22-24-17-6-4-5-7-18(17)25-22/h4-11,19H,3,12-14H2,1-2H3,(H,23,27)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.33494  SlogP: 4.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268827  Sterimol/B1: 2.9043  Sterimol/B2: 4.22694  Sterimol/B3: 4.34845
  Sterimol/B4: 10.087  Sterimol/L: 21.1081 
 
 Surface and Volume Properties
  Accessible surface: 737.993  Positive charged surface: 445.618  Negative charged surface: 292.375  Volume: 395.625
  Hydrophobic surface: 576.724  Hydrophilic surface: 161.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.