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CHEMBLOCK-ZINC03117183

 MMsINC code: MMs00536812
Type: Neutral
Formula: C13H12N2O5S2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSCC(O)=O)C(OC)=O
InChI:   InChI=1/C13H12N2O5S2/c1-20-12(19)7-2-3-8-9(4-7)22-13(14-8)15-10(16)5-21-6-11(17)18/h2-4H,5-6H2,1H3,(H,17,18)(H,14,15,16)

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Potential Energy
Epot(MMFF94)=67.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -4.24327  SlogP: 1.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00475634  Sterimol/B1: 2.37546  Sterimol/B2: 2.3759  Sterimol/B3: 3.2605
  Sterimol/B4: 5.55066  Sterimol/L: 20.7436 
 
 Surface and Volume Properties
  Accessible surface: 576.348  Positive charged surface: 350.496  Negative charged surface: 225.852  Volume: 280.5
  Hydrophobic surface: 327.541  Hydrophilic surface: 248.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00536813
CHEMBLOCK-ZINC03117183