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NCID-ZINC01601204

 MMsINC code: MMs02254170
Type: Neutral
Formula: C6H7N3O3S
SMILES:   S=C(OC)NC1=CNC(=O)NC1=O
InChI:   InChI=1/C6H7N3O3S/c1-12-6(13)8-3-2-7-5(11)9-4(3)10/h2H,1H3,(H,8,13)(H2,7,9,10,11)

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Potential Energy
Epot(MMFF94)=37.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -1.96295  SlogP: -0.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561904  Sterimol/B1: 3.03831  Sterimol/B2: 3.31993  Sterimol/B3: 3.45682
  Sterimol/B4: 3.9488  Sterimol/L: 12.5577 
 
 Surface and Volume Properties
  Accessible surface: 360.944  Positive charged surface: 219.569  Negative charged surface: 141.376  Volume: 159.125
  Hydrophobic surface: 127.042  Hydrophilic surface: 233.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.