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PUBCHEM-ZINC06414448

 MMsINC code: MMs03716136
Type: Neutral
Formula: C11H8N2O3S
SMILES:   S1\C(=C/c2cc(ccc2)C(O)=O)\C(=O)N=C1N
InChI:   InChI=1/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-2-1-3-7(4-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=55.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.26082  SlogP: 1.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165257  Sterimol/B1: 2.18017  Sterimol/B2: 2.84364  Sterimol/B3: 3.10537
  Sterimol/B4: 6.425  Sterimol/L: 12.3615 
 
 Surface and Volume Properties
  Accessible surface: 427.135  Positive charged surface: 227.169  Negative charged surface: 199.965  Volume: 207.75
  Hydrophobic surface: 157.687  Hydrophilic surface: 269.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03716137
PUBCHEM-ZINC06414448