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NCID-ZINC01757918

 MMsINC code: MMs02365656
Type: Neutral
Formula: C7H8N2O4S
SMILES:   S(CC=1NC(=O)NC(=O)C=1)CC(O)=O
InChI:   InChI=1/C7H8N2O4S/c10-5-1-4(8-7(13)9-5)2-14-3-6(11)12/h1H,2-3H2,(H,11,12)(H2,8,9,10,13)

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Potential Energy
Epot(MMFF94)=-8.48784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -1.69957  SlogP: -0.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624135  Sterimol/B1: 2.48492  Sterimol/B2: 3.33725  Sterimol/B3: 3.34264
  Sterimol/B4: 5.38943  Sterimol/L: 13.3129 
 
 Surface and Volume Properties
  Accessible surface: 393.509  Positive charged surface: 220.921  Negative charged surface: 172.587  Volume: 170.625
  Hydrophobic surface: 105.821  Hydrophilic surface: 287.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02365657
NCID-ZINC01757918