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ASINEX-ZINC04679915

 MMsINC code: MMs00359416
Type: Ionized
Formula: C18H17ClN3O4S-
SMILES:   Clc1ccc(N2C(=O)C(NCCc3ccc(S(=O)([O-])=[NH])cc3)CC2=O)cc1
InChI:   InChI=1/C18H17ClN3O4S/c19-13-3-5-14(6-4-13)22-17(23)11-16(18(22)24)21-10-9-12-1-7-15(8-2-12)27(20,25)26/h1-8,16,21H,9-11H2,(H-,20,25,26)/q-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.87 g/mol  logS: -4.48065  SlogP: 1.77577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247659  Sterimol/B1: 2.66881  Sterimol/B2: 4.37039  Sterimol/B3: 4.80233
  Sterimol/B4: 5.77981  Sterimol/L: 20.0179 
 
 Surface and Volume Properties
  Accessible surface: 647.409  Positive charged surface: 296.023  Negative charged surface: 351.386  Volume: 348.375
  Hydrophobic surface: 464.914  Hydrophilic surface: 182.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00359415
ASINEX-ZINC04679915