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CHEMDIV-ZINC04905697

 MMsINC code: MMs00962968
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1c1cccnc1)c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C22H25N3O3S/c26-22(16-6-7-16)24-13-10-17-14-19(8-9-20(17)24)29(27,28)25-12-2-1-5-21(25)18-4-3-11-23-15-18/h3-4,8-9,11,14-16,21H,1-2,5-7,10,12-13H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -3.15118  SlogP: 3.39207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644804  Sterimol/B1: 3.27237  Sterimol/B2: 3.89369  Sterimol/B3: 4.16184
  Sterimol/B4: 8.62283  Sterimol/L: 17.1041 
 
 Surface and Volume Properties
  Accessible surface: 626.693  Positive charged surface: 432.55  Negative charged surface: 194.143  Volume: 382.5
  Hydrophobic surface: 519.13  Hydrophilic surface: 107.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.