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CHEMDIV-ZINC03030875

 MMsINC code: MMs00905314
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S1CC(N(C(=O)CC)C1c1ccc(OC)cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H24N2O3S/c1-3-19(24)23-18(20(25)22-13-15-7-5-4-6-8-15)14-27-21(23)16-9-11-17(26-2)12-10-16/h4-12,18,21H,3,13-14H2,1-2H3,(H,22,25)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.64645  SlogP: 3.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147574  Sterimol/B1: 2.26524  Sterimol/B2: 2.45293  Sterimol/B3: 7.28665
  Sterimol/B4: 9.10661  Sterimol/L: 17.6835 
 
 Surface and Volume Properties
  Accessible surface: 655.591  Positive charged surface: 434.43  Negative charged surface: 221.161  Volume: 368.375
  Hydrophobic surface: 537.667  Hydrophilic surface: 117.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.