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IBS-ZINC04296172

 MMsINC code: MMs01883281
Type: Neutral
Formula: C13H12ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(O)=O)n1CC=C
InChI:   InChI=1/C13H12ClN3O2S/c1-2-6-17-12(9-4-3-5-10(14)7-9)15-16-13(17)20-8-11(18)19/h2-5,7H,1,6,8H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=52.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.777 g/mol  logS: -5.41255  SlogP: 3.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256047  Sterimol/B1: 2.16739  Sterimol/B2: 2.32153  Sterimol/B3: 3.34991
  Sterimol/B4: 7.89293  Sterimol/L: 16.2549 
 
 Surface and Volume Properties
  Accessible surface: 518.304  Positive charged surface: 249.222  Negative charged surface: 269.082  Volume: 265.75
  Hydrophobic surface: 306.794  Hydrophilic surface: 211.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01883282
IBS-ZINC04296172