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PUBCHEM-ZINC00194782

 MMsINC code: MMs02638223
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S(CC(O)=O)C1=[NH+]C([O-])=C(c2ccccc2)C(=O)N1
InChI:   InChI=1/C12H10N2O4S/c15-8(16)6-19-12-13-10(17)9(11(18)14-12)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H2,13,14,17,18)

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Potential Energy
Epot(MMFF94)=8.14332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -3.68712  SlogP: -0.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042415  Sterimol/B1: 2.97942  Sterimol/B2: 3.18604  Sterimol/B3: 3.42154
  Sterimol/B4: 4.82676  Sterimol/L: 16.2567 
 
 Surface and Volume Properties
  Accessible surface: 478.733  Positive charged surface: 244.898  Negative charged surface: 233.835  Volume: 233.125
  Hydrophobic surface: 226.889  Hydrophilic surface: 251.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  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


MMs02638224
PUBCHEM-ZINC00194782