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NCID-ZINC01738924

 MMsINC code: MMs02358937
Type: Neutral
Formula: C9H10N2O3S
SMILES:   S(CC(O)=O)c1ccc(NC(=O)N)cc1
InChI:   InChI=1/C9H10N2O3S/c10-9(14)11-6-1-3-7(4-2-6)15-5-8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)

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Potential Energy
Epot(MMFF94)=22.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -2.55142  SlogP: 1.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011991  Sterimol/B1: 2.097  Sterimol/B2: 2.94709  Sterimol/B3: 3.00378
  Sterimol/B4: 4.80767  Sterimol/L: 15.4644 
 
 Surface and Volume Properties
  Accessible surface: 424.544  Positive charged surface: 243.861  Negative charged surface: 180.683  Volume: 194.25
  Hydrophobic surface: 162.946  Hydrophilic surface: 261.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02358938
NCID-ZINC01738924