MMsINC Database Search


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MMsINC code: MMs01074772

Type: Ionized
Formula: C₁₄H₈O₆S-2

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0265 kcal/mol

Physical Properties
Molecular Weight: 304.278 g/mol	logS: -3.80913	SlogP: -0.7536	Reactive groups: 0

Topological Properties
Globularity: 0.121463	Sterimol/B1: 2.4406	Sterimol/B2: 3.27776	Sterimol/B3: 4.69413
Sterimol/B4: 4.85415	Sterimol/L: 14.8345

Surface and Volume Properties
Accessible surface: 476.424	Positive charged surface: 164.98	Negative charged surface: 311.445	Volume: 244.25
Hydrophobic surface: 240.376	Hydrophilic surface: 236.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01074771
CHEMSTAR-ZINC00348142