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NCID-ZINC05497041

 MMsINC code: MMs02468261
Type: Neutral
Formula: C7H8N2O3S
SMILES:   SCC1=CN(C(=O)C)C(=O)NC1=O
InChI:   InChI=1/C7H8N2O3S/c1-4(10)9-2-5(3-13)6(11)8-7(9)12/h2,13H,3H2,1H3,(H,8,11,12)

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Potential Energy
Epot(MMFF94)=7.21889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.218 g/mol  logS: -1.69978  SlogP: -0.1016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0441783  Sterimol/B1: 2.68704  Sterimol/B2: 3.32609  Sterimol/B3: 3.53467
  Sterimol/B4: 4.6448  Sterimol/L: 11.7589 
 
 Surface and Volume Properties
  Accessible surface: 353.506  Positive charged surface: 192.243  Negative charged surface: 161.263  Volume: 163.125
  Hydrophobic surface: 158.803  Hydrophilic surface: 194.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.