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IBS-ZINC04682435

 MMsINC code: MMs01888777
Type: Ionized
Formula: C18H17ClN3O4S-
SMILES:   Clc1cc(N2C(=O)C(NCc3ccc(S(=O)([O-])=[NH])cc3)CC2=O)ccc1C
InChI:   InChI=1/C18H17ClN3O4S/c1-11-2-5-13(8-15(11)19)22-17(23)9-16(18(22)24)21-10-12-3-6-14(7-4-12)27(20,25)26/h2-8,16,21H,9-10H2,1H3,(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)=66.9386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.87 g/mol  logS: -4.57965  SlogP: 2.30812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676534  Sterimol/B1: 2.34735  Sterimol/B2: 3.72283  Sterimol/B3: 4.34598
  Sterimol/B4: 8.01802  Sterimol/L: 18.3359 
 
 Surface and Volume Properties
  Accessible surface: 634.72  Positive charged surface: 294.891  Negative charged surface: 339.829  Volume: 346.75
  Hydrophobic surface: 448.859  Hydrophilic surface: 185.861
 
 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:


MMs01888776
IBS-ZINC04682435