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ACROSORGANICS-ZINC01671641

 MMsINC code: MMs00010519
Type: Neutral
Formula: C5H4N2O3S
SMILES:   S=C1NC(=CC(=O)N1)C(O)=O
InChI:   InChI=1/C5H4N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

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Potential Energy
Epot(MMFF94)=-16.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.164 g/mol  logS: -1.94265  SlogP: -1.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.82266e-07  Sterimol/B1: 2.331  Sterimol/B2: 2.335  Sterimol/B3: 2.56156
  Sterimol/B4: 6.37716  Sterimol/L: 9.52395 
 
 Surface and Volume Properties
  Accessible surface: 310.174  Positive charged surface: 134.968  Negative charged surface: 175.205  Volume: 131.75
  Hydrophobic surface: 39.9177  Hydrophilic surface: 270.2563
 
 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


MMs00010520
ACROSORGANICS-ZINC01671641