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OTAVA-ZINC00936719

 MMsINC code: MMs02556419
Type: Neutral
Formula: C11H8N4O3S
SMILES:   S=C1NN=CC(=O)N1\N=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H8N4O3S/c16-9-6-12-14-11(19)15(9)13-5-7-1-3-8(4-2-7)10(17)18/h1-6H,(H,14,19)(H,17,18)/b13-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.276 g/mol  logS: -3.30366  SlogP: 0.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14468  Sterimol/B1: 2.91636  Sterimol/B2: 3.8949  Sterimol/B3: 4.80582
  Sterimol/B4: 6.26286  Sterimol/L: 12.0906 
 
 Surface and Volume Properties
  Accessible surface: 441.421  Positive charged surface: 219.036  Negative charged surface: 222.385  Volume: 225.5
  Hydrophobic surface: 141.481  Hydrophilic surface: 299.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02556420
OTAVA-ZINC00936719