MMsINC Database Search


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MMsINC code: MMs00837207

Type: Neutral
Formula: C₁₄H₁₁NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H11NO6S/c16-13(17)9-4-3-5-10(8-9)22(20,21)15-12-7-2-1-6-11(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9372 kcal/mol

Physical Properties
Molecular Weight: 321.309 g/mol	logS: -2.98552	SlogP: 1.8838	Reactive groups: 0

Topological Properties
Globularity: 0.295575	Sterimol/B1: 2.46655	Sterimol/B2: 3.80379	Sterimol/B3: 5.10786
Sterimol/B4: 7.24339	Sterimol/L: 11.5479

Surface and Volume Properties
Accessible surface: 487.89	Positive charged surface: 250.076	Negative charged surface: 237.814	Volume: 260.75
Hydrophobic surface: 242.858	Hydrophilic surface: 245.032

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

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Ions/Tautomers related molecules

MMs00837208
CHEMDIV-ZINC00189722