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PUBCHEM-ZINC00671142

 MMsINC code: MMs02724493
Type: Neutral
Formula: C20H19ClN4O4S
SMILES:   Clc1cc(OC(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C)ccc1
InChI:   InChI=1/C20H19ClN4O4S/c1-13-10-11-22-20(23-13)25-30(27,28)18-8-6-16(7-9-18)24-19(26)14(2)29-17-5-3-4-15(21)12-17/h3-12,14H,1-2H3,(H,24,26)(H,22,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.915 g/mol  logS: -5.97302  SlogP: 3.64522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728019  Sterimol/B1: 2.44131  Sterimol/B2: 2.82292  Sterimol/B3: 5.67464
  Sterimol/B4: 8.38982  Sterimol/L: 20.5279 
 
 Surface and Volume Properties
  Accessible surface: 709.882  Positive charged surface: 367.233  Negative charged surface: 342.649  Volume: 384.5
  Hydrophobic surface: 538.077  Hydrophilic surface: 171.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.