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NCID-ZINC01598992

 MMsINC code: MMs02252409
Type: Neutral
Formula: C9H8N2O3S
SMILES:   S=C(NC(=O)c1ccccc1C(O)=O)N
InChI:   InChI=1/C9H8N2O3S/c10-9(15)11-7(12)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14)(H3,10,11,12,15)

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Potential Energy
Epot(MMFF94)=59.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.24 g/mol  logS: -2.88832  SlogP: 0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511344  Sterimol/B1: 2.54134  Sterimol/B2: 2.73403  Sterimol/B3: 3.4473
  Sterimol/B4: 7.28319  Sterimol/L: 11.9612 
 
 Surface and Volume Properties
  Accessible surface: 399.368  Positive charged surface: 216.714  Negative charged surface: 182.655  Volume: 187.5
  Hydrophobic surface: 153.39  Hydrophilic surface: 245.978
 
 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


MMs02252410
NCID-ZINC01598992