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KEYORGANICS-ZINC01392930

 MMsINC code: MMs02101036
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S=C(Nc1ccc(cc1C)C(O)=O)N
InChI:   InChI=1/C9H10N2O2S/c1-5-4-6(8(12)13)2-3-7(5)11-9(10)14/h2-4H,1H3,(H,12,13)(H3,10,11,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.69912  SlogP: 1.34872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328351  Sterimol/B1: 2.14748  Sterimol/B2: 2.54507  Sterimol/B3: 3.5952
  Sterimol/B4: 6.81014  Sterimol/L: 12.5664 
 
 Surface and Volume Properties
  Accessible surface: 396.429  Positive charged surface: 219.852  Negative charged surface: 176.577  Volume: 186.5
  Hydrophobic surface: 159.018  Hydrophilic surface: 237.411
 
 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


MMs02101037
KEYORGANICS-ZINC01392930