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CHEMBRIDGE-ZINC00582185

 MMsINC code: MMs00632770
Type: Neutral
Formula: C12H12ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(SCC(OCC)=O)[nH]n1
InChI:   InChI=1/C12H12ClN3O2S/c1-2-18-10(17)7-19-12-14-11(15-16-12)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=42.5841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.766 g/mol  logS: -5.76185  SlogP: 2.7803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00832357  Sterimol/B1: 2.37529  Sterimol/B2: 2.37728  Sterimol/B3: 3.55034
  Sterimol/B4: 7.1418  Sterimol/L: 17.1321 
 
 Surface and Volume Properties
  Accessible surface: 536.69  Positive charged surface: 286.681  Negative charged surface: 250.009  Volume: 258.375
  Hydrophobic surface: 355.32  Hydrophilic surface: 181.37
 
 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: no related molecules available.