MMsINC Database Search


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MMsINC code: MMs01361525

Type: Neutral
Formula: C₉H₉NO₆S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(O)=O)C(O)=O)C

InChI:

InChI=1/C9H9NO6S/c1-17(15,16)10-7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9566 kcal/mol

Physical Properties
Molecular Weight: 259.238 g/mol	logS: -1.16166	SlogP: 0.4545	Reactive groups: 0

Topological Properties
Globularity: 0.107704	Sterimol/B1: 2.23635	Sterimol/B2: 4.5181	Sterimol/B3: 4.73086
Sterimol/B4: 5.78195	Sterimol/L: 11.5657

Surface and Volume Properties
Accessible surface: 429.811	Positive charged surface: 221.092	Negative charged surface: 208.72	Volume: 202.125
Hydrophobic surface: 140.125	Hydrophilic surface: 289.686

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01361526
ENAMINE-ZINC03306667