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PUBCHEM-ZINC01116570

 MMsINC code: MMs02773101
Type: Ionized
Formula: C22H15ClN3O3S-
SMILES:   Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc
1
InChI:   InChI=1/C22H16ClN3O3S/c23-19-7-3-1-6-17(19)21-13-18(16-5-2-4-8-20(16)26-21)22(27)25-14-9-11-15(12-10-14)30(24,28)29/h1-13H,(H3,24,25,27,28,29)/p-1

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Potential Energy
Epot(MMFF94)=88.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.899 g/mol  logS: -7.32388  SlogP: 4.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681705  Sterimol/B1: 2.45145  Sterimol/B2: 3.42364  Sterimol/B3: 4.99615
  Sterimol/B4: 10.7481  Sterimol/L: 17.0239 
 
 Surface and Volume Properties
  Accessible surface: 679.211  Positive charged surface: 287.095  Negative charged surface: 384.224  Volume: 378.75
  Hydrophobic surface: 526.943  Hydrophilic surface: 152.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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: 1
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Parent related molecule:


MMs02773100
PUBCHEM-ZINC01116570