MMsINC Database Search


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MMsINC code: MMs03215291

Type: Tautomer
Formula: C₁₄H₁₃NO₆S

SMILES:

S(O)(=O)(=O)c1cc(O)cc2c1cc(N/C(/O)=C\C(=O)C)cc2

InChI:

InChI=1/C14H13NO6S/c1-8(16)4-14(18)15-10-3-2-9-5-11(17)7-13(12(9)6-10)22(19,20)21/h2-7,15,17-18H,1H3,(H,19,20,21)/b14-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4606 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -3.32191	SlogP: 1.6267	Reactive groups: 1

Topological Properties
Globularity: 0.0686041	Sterimol/B1: 2.54247	Sterimol/B2: 4.45135	Sterimol/B3: 4.91223
Sterimol/B4: 5.88124	Sterimol/L: 14.8646

Surface and Volume Properties
Accessible surface: 517.206	Positive charged surface: 261.735	Negative charged surface: 244.54	Volume: 262
Hydrophobic surface: 275.863	Hydrophilic surface: 241.343

Pharmacophoric Properties
Hydrogen bond donors: 7	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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Parent related molecule:

MMs03215290
PUBCHEM-ZINC05159461