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CHEMDIV-ZINC04668607

 MMsINC code: MMs00940692
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NC(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C23H31N3O3S/c1-4-18(3)24-23(27)19-10-13-22(26-14-6-5-7-15-26)21(16-19)25-30(28,29)20-11-8-17(2)9-12-20/h8-13,16,18,25H,4-7,14-15H2,1-3H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.20452  SlogP: 4.31442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177078  Sterimol/B1: 2.43283  Sterimol/B2: 6.498  Sterimol/B3: 7.40383
  Sterimol/B4: 7.44037  Sterimol/L: 15.891 
 
 Surface and Volume Properties
  Accessible surface: 708.934  Positive charged surface: 458.37  Negative charged surface: 250.565  Volume: 418.75
  Hydrophobic surface: 559.786  Hydrophilic surface: 149.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.