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PUBCHEM-ZINC06161161

 MMsINC code: MMs03572424
Type: Neutral
Formula: C12H8ClN3O4S
SMILES:   Clc1ccc(\N=C\C=2C(=O)NC(=S)NC=2O)cc1C(O)=O
InChI:   InChI=1/C12H8ClN3O4S/c13-8-2-1-5(3-6(8)11(19)20)14-4-7-9(17)15-12(21)16-10(7)18/h1-4H,(H,19,20)(H3,15,16,17,18,21)/b14-4+

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Potential Energy
Epot(MMFF94)=19.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.732 g/mol  logS: -4.27576  SlogP: 1.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334755  Sterimol/B1: 2.10546  Sterimol/B2: 2.93653  Sterimol/B3: 3.59365
  Sterimol/B4: 5.82344  Sterimol/L: 16.5237 
 
 Surface and Volume Properties
  Accessible surface: 510.291  Positive charged surface: 250.196  Negative charged surface: 260.095  Volume: 255.625
  Hydrophobic surface: 197.297  Hydrophilic surface: 312.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03572425
PUBCHEM-ZINC06161161