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IBS-ZINC05489285

 MMsINC code: MMs01953498
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S1(=O)(=O)CC2N(CC(=O)NC2C1)CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H24N2O3S/c24-21-13-23(20-15-27(25,26)14-19(20)22-21)12-11-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,22,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.74345  SlogP: 1.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146837  Sterimol/B1: 2.46294  Sterimol/B2: 3.6804  Sterimol/B3: 4.98437
  Sterimol/B4: 8.07263  Sterimol/L: 15.6258 
 
 Surface and Volume Properties
  Accessible surface: 624.275  Positive charged surface: 351.858  Negative charged surface: 272.417  Volume: 355.625
  Hydrophobic surface: 476.963  Hydrophilic surface: 147.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.