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CHEMBLOCK-ZINC01076346

 MMsINC code: MMs00514391
Type: Neutral
Formula: C18H18Cl2N2O3S
SMILES:   Clc1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2C)ccc1Cl
InChI:   InChI=1/C18H18Cl2N2O3S/c1-12-5-2-3-6-16(12)21-18(23)17-7-4-10-22(17)26(24,25)13-8-9-14(19)15(20)11-13/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.325 g/mol  logS: -5.4763  SlogP: 4.09362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145478  Sterimol/B1: 2.14345  Sterimol/B2: 4.52589  Sterimol/B3: 6.10153
  Sterimol/B4: 7.66422  Sterimol/L: 16.3634 
 
 Surface and Volume Properties
  Accessible surface: 618.208  Positive charged surface: 292.871  Negative charged surface: 325.337  Volume: 348.375
  Hydrophobic surface: 557.862  Hydrophilic surface: 60.346
 
 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.