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IBS-ZINC02125873

 MMsINC code: MMs01791416
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H22N2O2S/c1-14(11-12-15-7-3-2-4-8-15)22-19(24)18-13-26-21-17-10-6-5-9-16(17)20(25)23(18)21/h2-10,14,18,21H,11-13H2,1H3,(H,22,24)/t14-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.09979  SlogP: 3.48937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665079  Sterimol/B1: 2.24903  Sterimol/B2: 2.3514  Sterimol/B3: 5.9054
  Sterimol/B4: 6.1325  Sterimol/L: 19.8585 
 
 Surface and Volume Properties
  Accessible surface: 636.151  Positive charged surface: 373.257  Negative charged surface: 262.894  Volume: 354.625
  Hydrophobic surface: 519.733  Hydrophilic surface: 116.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.