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NCID-ZINC01592656

 MMsINC code: MMs02247114
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S1(=O)(=O)C=C(N\N=C\c2ccccc2C(O)=O)C=C1
InChI:   InChI=1/C12H10N2O4S/c15-12(16)11-4-2-1-3-9(11)7-13-14-10-5-6-19(17,18)8-10/h1-8,14H,(H,15,16)/b13-7+

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Potential Energy
Epot(MMFF94)=57.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -2.02315  SlogP: 1.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00946718  Sterimol/B1: 2.55832  Sterimol/B2: 2.79298  Sterimol/B3: 3.31071
  Sterimol/B4: 7.03602  Sterimol/L: 14.5125 
 
 Surface and Volume Properties
  Accessible surface: 480.477  Positive charged surface: 234.11  Negative charged surface: 246.368  Volume: 232.25
  Hydrophobic surface: 269.897  Hydrophilic surface: 210.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02247115
NCID-ZINC01592656