MMsINC Database Search


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MMsINC code: MMs03215290

Type: Neutral
Formula: C₁₄H₁₃NO₆S

SMILES:

S(O)(=O)(=O)c1cc(O)cc2c1cc(NC(=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/h2-7,16-17H,1H3,(H,15,18)(H,19,20,21)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5551 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -3.34023	SlogP: 1.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0236111	Sterimol/B1: 2.49964	Sterimol/B2: 3.42314	Sterimol/B3: 4.75237
Sterimol/B4: 5.40131	Sterimol/L: 16.1045

Surface and Volume Properties
Accessible surface: 519.253	Positive charged surface: 256.926	Negative charged surface: 251.498	Volume: 263.625
Hydrophobic surface: 284.226	Hydrophilic surface: 235.027

Pharmacophoric Properties
Hydrogen bond donors: 6	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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