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IBS-ZINC02160418

 MMsINC code: MMs01797537
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S1C2N(C(C(=O)NCc3cc(OC)ccc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C21H22N2O3S/c1-21(2)17(18(24)22-12-13-7-6-8-14(11-13)26-3)23-19(25)15-9-4-5-10-16(15)20(23)27-21/h4-11,17,20H,12H2,1-3H3,(H,22,24)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.21414  SlogP: 3.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544056  Sterimol/B1: 2.70311  Sterimol/B2: 3.08926  Sterimol/B3: 4.58267
  Sterimol/B4: 6.57737  Sterimol/L: 19.2473 
 
 Surface and Volume Properties
  Accessible surface: 639.494  Positive charged surface: 387.481  Negative charged surface: 252.013  Volume: 360.5
  Hydrophobic surface: 493.664  Hydrophilic surface: 145.83
 
 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.