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CHEMDIV-ZINC03638369

 MMsINC code: MMs00912819
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC(C)c1ccccc1)Cc1ccccc1C
InChI:   InChI=1/C25H24N2O2S/c1-17-8-6-7-11-21(17)15-27-22-14-20(12-13-23(22)30-16-24(27)28)25(29)26-18(2)19-9-4-3-5-10-19/h3-14,18H,15-16H2,1-2H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.525 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: 0.0998384  Sterimol/B1: 2.43434  Sterimol/B2: 3.04634  Sterimol/B3: 6.54101
  Sterimol/B4: 9.03844  Sterimol/L: 16.8506 
 
 Surface and Volume Properties
  Accessible surface: 694.988  Positive charged surface: 385.442  Negative charged surface: 309.545  Volume: 403.125
  Hydrophobic surface: 565.628  Hydrophilic surface: 129.36
 
 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.