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IBS-ZINC02319901

 MMsINC code: MMs01831484
Type: Tautomer
Formula: C18H16ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N\N=C/c2ccccc2O)n1C
InChI:   InChI=1/C18H16ClN5O2S/c1-24-17(12-6-8-14(19)9-7-12)22-23-18(24)27-11-16(26)21-20-10-13-4-2-3-5-15(13)25/h2-10,25H,11H2,1H3,(H,21,26)/b20-10-

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Potential Energy
Epot(MMFF94)=130.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.878 g/mol  logS: -6.73824  SlogP: 3.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124318  Sterimol/B1: 2.57582  Sterimol/B2: 2.63862  Sterimol/B3: 3.62834
  Sterimol/B4: 7.29395  Sterimol/L: 21.2841 
 
 Surface and Volume Properties
  Accessible surface: 665.166  Positive charged surface: 351.573  Negative charged surface: 313.593  Volume: 350.125
  Hydrophobic surface: 467.094  Hydrophilic surface: 198.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01831483
IBS-ZINC02319901