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MAYBRIDGE-ZINC00162573

MMsINC code: MMs02144457

Type: Ionized
Formula: C10H13N2O3S2-
SMILES:   s1cc(nc1NC(=O)CSC(C)C)CC(=O)[O-]
InChI:   InChI=1/C10H14N2O3S2/c1-6(2)16-5-8(13)12-10-11-7(4-17-10)3-9(14)15/h4,6H,3,5H2,1-2H3,(H,14,15)(H,11,12,13)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.357 g/mol  logS: -3.14888  SlogP: 0.51557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512899  Sterimol/B1: 2.19678  Sterimol/B2: 3.3469  Sterimol/B3: 4.55914
  Sterimol/B4: 4.74746  Sterimol/L: 16.4133 
 
 Surface and Volume Properties
  Accessible surface: 498.875  Positive charged surface: 263.115  Negative charged surface: 235.76  Volume: 239
  Hydrophobic surface: 271.297  Hydrophilic surface: 227.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02144456
MAYBRIDGE-ZINC00162573