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ENAMINE-ZINC06944886

 MMsINC code: MMs01715777
Type: Neutral
Formula: C16H9Cl2N3O3S
SMILES:   Clc1cc(cnc1Cl)C(=O)Nc1scc(n1)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H9Cl2N3O3S/c17-10-3-9(5-19-14(10)18)15(22)21-16-20-11(6-25-16)8-1-2-12-13(4-8)24-7-23-12/h1-6H,7H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.238 g/mol  logS: -5.69822  SlogP: 4.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256  Sterimol/B1: 2.33711  Sterimol/B2: 2.65626  Sterimol/B3: 3.13856
  Sterimol/B4: 6.21237  Sterimol/L: 18.9168 
 
 Surface and Volume Properties
  Accessible surface: 581.226  Positive charged surface: 265.641  Negative charged surface: 315.585  Volume: 310
  Hydrophobic surface: 442.361  Hydrophilic surface: 138.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.