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CHEMBRIDGE-ZINC02290713

 MMsINC code: MMs00706300
Type: Neutral
Formula: C12H14N2O4S2
SMILES:   S(CC(NC(=S)Nc1ccccc1)C(O)=O)CC(O)=O
InChI:   InChI=1/C12H14N2O4S2/c15-10(16)7-20-6-9(11(17)18)14-12(19)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=91.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.386 g/mol  logS: -3.62839  SlogP: 1.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317504  Sterimol/B1: 3.24771  Sterimol/B2: 3.28374  Sterimol/B3: 3.89378
  Sterimol/B4: 7.0554  Sterimol/L: 16.4163 
 
 Surface and Volume Properties
  Accessible surface: 541.165  Positive charged surface: 301.042  Negative charged surface: 240.123  Volume: 270.5
  Hydrophobic surface: 256.777  Hydrophilic surface: 284.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00706301
CHEMBRIDGE-ZINC02290713