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OTAVA-ZINC02889721

 MMsINC code: MMs02581395
Type: Neutral
Formula: C22H19Cl2NO4S
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1scc(-c2ccc(OCCC)cc2)c1C(OC)=O
InChI:   InChI=1/C22H19Cl2NO4S/c1-3-10-29-15-7-4-13(5-8-15)16-12-30-21(19(16)22(27)28-2)25-20(26)14-6-9-17(23)18(24)11-14/h4-9,11-12H,3,10H2,1-2H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.369 g/mol  logS: -8.17593  SlogP: 6.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278726  Sterimol/B1: 2.52805  Sterimol/B2: 4.09023  Sterimol/B3: 4.99585
  Sterimol/B4: 6.94006  Sterimol/L: 22.344 
 
 Surface and Volume Properties
  Accessible surface: 729.953  Positive charged surface: 366.782  Negative charged surface: 363.171  Volume: 402.5
  Hydrophobic surface: 640.74  Hydrophilic surface: 89.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.