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PUBCHEM-ZINC04641463

 MMsINC code: MMs03144597
Type: Neutral
Formula: C12H10ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)NNC=1SC(CC(=O)N=1)C(O)=O
InChI:   InChI=1/C12H10ClN3O4S/c13-7-3-1-6(2-4-7)10(18)15-16-12-14-9(17)5-8(21-12)11(19)20/h1-4,8H,5H2,(H,15,18)(H,19,20)(H,14,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.748 g/mol  logS: -4.10631  SlogP: 1.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122811  Sterimol/B1: 2.9172  Sterimol/B2: 2.94483  Sterimol/B3: 2.98764
  Sterimol/B4: 5.89472  Sterimol/L: 17.8969 
 
 Surface and Volume Properties
  Accessible surface: 521.334  Positive charged surface: 221.636  Negative charged surface: 299.698  Volume: 260.5
  Hydrophobic surface: 266.464  Hydrophilic surface: 254.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03144598
PUBCHEM-ZINC04641463