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IBS-ZINC01768725

 MMsINC code: MMs01773541
Type: Neutral
Formula: C20H18Cl2N4O4S
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C20H18Cl2N4O4S/c21-14-4-9-18(17(22)13-14)30-12-1-3-19(27)25-15-5-7-16(8-6-15)31(28,29)26-20-23-10-2-11-24-20/h2,4-11,13H,1,3,12H2,(H,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=38.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.36 g/mol  logS: -6.1504  SlogP: 4.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211259  Sterimol/B1: 2.52211  Sterimol/B2: 3.04547  Sterimol/B3: 4.10931
  Sterimol/B4: 7.71985  Sterimol/L: 23.6118 
 
 Surface and Volume Properties
  Accessible surface: 740.122  Positive charged surface: 385.634  Negative charged surface: 354.489  Volume: 400.125
  Hydrophobic surface: 583.383  Hydrophilic surface: 156.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.