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PUBCHEM-ZINC02884562

 MMsINC code: MMs02953634
Type: Neutral
Formula: C15H11Cl2N3O2S
SMILES:   Clc1ccc(cc1)-c1cn(S(=O)(=O)c2ccc(Cl)cc2)nc1N
InChI:   InChI=1/C15H11Cl2N3O2S/c16-11-3-1-10(2-4-11)14-9-20(19-15(14)18)23(21,22)13-7-5-12(17)6-8-13/h1-9H,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.244 g/mol  logS: -5.68898  SlogP: 3.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891891  Sterimol/B1: 4.09732  Sterimol/B2: 4.31845  Sterimol/B3: 4.43558
  Sterimol/B4: 5.24322  Sterimol/L: 16.7363 
 
 Surface and Volume Properties
  Accessible surface: 565.595  Positive charged surface: 219.44  Negative charged surface: 346.155  Volume: 298.875
  Hydrophobic surface: 416.213  Hydrophilic surface: 149.382
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.