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ENAMINE-ZINC03226623

 MMsINC code: MMs01316473
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1cc(ccc1)CNC(=O)c1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1
InChI:   InChI=1/C23H21ClN2O3S/c1-16-12-18-7-2-3-11-22(18)26(16)30(28,29)21-10-5-8-19(14-21)23(27)25-15-17-6-4-9-20(24)13-17/h2-11,13-14,16H,12,15H2,1H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.951 g/mol  logS: -6.2817  SlogP: 4.67627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863192  Sterimol/B1: 2.31445  Sterimol/B2: 4.28825  Sterimol/B3: 5.72289
  Sterimol/B4: 7.98242  Sterimol/L: 18.678 
 
 Surface and Volume Properties
  Accessible surface: 695.037  Positive charged surface: 346.562  Negative charged surface: 348.475  Volume: 396.125
  Hydrophobic surface: 585.579  Hydrophilic surface: 109.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.