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CHEMBRIDGE-ZINC01141417

 MMsINC code: MMs00670071
Type: Neutral
Formula: C25H26N2O2S
SMILES:   S(Cc1ccccc1)C(C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C25H26N2O2S/c1-18(21-13-7-4-8-14-21)26-25(29)22-15-9-10-16-23(22)27-24(28)19(2)30-17-20-11-5-3-6-12-20/h3-16,18-19H,17H2,1-2H3,(H,26,29)(H,27,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.9152  SlogP: 5.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539501  Sterimol/B1: 2.5052  Sterimol/B2: 2.68639  Sterimol/B3: 5.41705
  Sterimol/B4: 9.23934  Sterimol/L: 21.7693 
 
 Surface and Volume Properties
  Accessible surface: 751.185  Positive charged surface: 422.636  Negative charged surface: 328.549  Volume: 418.75
  Hydrophobic surface: 633.7  Hydrophilic surface: 117.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.