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CHEMDIV-ZINC06725114

 MMsINC code: MMs01002209
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC(C)c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H24N2O2S/c1-17-8-10-19(11-9-17)15-27-22-14-21(12-13-23(22)30-16-24(27)28)25(29)26-18(2)20-6-4-3-5-7-20/h3-14,18H,15-16H2,1-2H3,(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -7.13428  SlogP: 5.48682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988451  Sterimol/B1: 2.21404  Sterimol/B2: 3.52932  Sterimol/B3: 5.21751
  Sterimol/B4: 10.2493  Sterimol/L: 17.3006 
 
 Surface and Volume Properties
  Accessible surface: 698.984  Positive charged surface: 390.672  Negative charged surface: 308.312  Volume: 405.5
  Hydrophobic surface: 570.724  Hydrophilic surface: 128.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.