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PUBCHEM-ZINC00665509

 MMsINC code: MMs02723280
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C24H25N3O4S/c1-17(18-9-5-4-6-10-18)25-24(29)21-11-7-8-12-22(21)26-23(28)19-13-15-20(16-14-19)27(2)32(3,30)31/h4-17H,1-3H3,(H,25,29)(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.50967  SlogP: 3.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566928  Sterimol/B1: 1.969  Sterimol/B2: 4.0912  Sterimol/B3: 5.79049
  Sterimol/B4: 9.08876  Sterimol/L: 19.8061 
 
 Surface and Volume Properties
  Accessible surface: 735.834  Positive charged surface: 413.159  Negative charged surface: 322.675  Volume: 421.125
  Hydrophobic surface: 602.165  Hydrophilic surface: 133.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.