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CHEMDIV-ZINC04758398

 MMsINC code: MMs00947621
Type: Neutral
Formula: C23H24ClN3O3S2
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C(=O)CNS(=O)(=O)c1sccc1)c1ccccc1
InChI:   InChI=1/C23H24ClN3O3S2/c24-20-10-8-19(9-11-20)23(18-5-2-1-3-6-18)27-14-12-26(13-15-27)21(28)17-25-32(29,30)22-7-4-16-31-22/h1-11,16,23,25H,12-15,17H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.048 g/mol  logS: -5.57127  SlogP: 3.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778812  Sterimol/B1: 2.53485  Sterimol/B2: 4.20769  Sterimol/B3: 4.51682
  Sterimol/B4: 9.38636  Sterimol/L: 19.5057 
 
 Surface and Volume Properties
  Accessible surface: 746.696  Positive charged surface: 371.978  Negative charged surface: 374.718  Volume: 433.25
  Hydrophobic surface: 627.25  Hydrophilic surface: 119.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00947622
CHEMDIV-ZINC04758398