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CHEMDIV-ZINC02928877

 MMsINC code: MMs00893217
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(cc1)C)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-17-9-11-18(12-10-17)15-25-23(27)20-7-4-14-26(16-20)30(28,29)21-8-2-5-19-6-3-13-24-22(19)21/h2-3,5-6,8-13,20H,4,7,14-16H2,1H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.61023  SlogP: 3.52672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147655  Sterimol/B1: 3.60861  Sterimol/B2: 4.05586  Sterimol/B3: 5.82601
  Sterimol/B4: 7.00716  Sterimol/L: 16.9035 
 
 Surface and Volume Properties
  Accessible surface: 685.788  Positive charged surface: 417.87  Negative charged surface: 262.969  Volume: 398
  Hydrophobic surface: 581.908  Hydrophilic surface: 103.88
 
 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.