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ASINEX-ZINC04682438

 MMsINC code: MMs00359675
Type: Ionized
Formula: C18H17ClN3O4S-
SMILES:   Clc1cc(N2C(=O)C(NCCc3ccc(S(=O)([O-])=[NH])cc3)CC2=O)ccc1
InChI:   InChI=1/C18H17ClN3O4S/c19-13-2-1-3-14(10-13)22-17(23)11-16(18(22)24)21-9-8-12-4-6-15(7-5-12)27(20,25)26/h1-7,10,16,21H,8-9,11H2,(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)=66.852 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: 0.0221911  Sterimol/B1: 2.53714  Sterimol/B2: 3.38817  Sterimol/B3: 3.59424
  Sterimol/B4: 7.74643  Sterimol/L: 20.7464 
 
 Surface and Volume Properties
  Accessible surface: 649.777  Positive charged surface: 298.626  Negative charged surface: 351.151  Volume: 348.25
  Hydrophobic surface: 463.744  Hydrophilic surface: 186.033
 
 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:


MMs00359674
ASINEX-ZINC04682438