MMsINC Database Search


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MMsINC code: MMs03033842

Type: Ionized
Formula: C₁₅H₁₂O₉S-2

SMILES:

S(=O)(=O)([O-])C1(Oc2c(CC1[O-])c(O)cc(O)c2)c1cc(O)c(O)cc1

InChI:

InChI=1/C15H13O9S/c16-8-4-11(18)9-6-14(20)15(25(21,22)23,24-13(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,14,16-19H,6H2,(H,21,22,23)/q-1/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.321 kcal/mol

Physical Properties
Molecular Weight: 368.318 g/mol	logS: -1.95624	SlogP: 0.95267	Reactive groups: 0

Topological Properties
Globularity: 0.0809341	Sterimol/B1: 3.2682	Sterimol/B2: 4.04694	Sterimol/B3: 4.56508
Sterimol/B4: 5.61868	Sterimol/L: 14.7389

Surface and Volume Properties
Accessible surface: 513.299	Positive charged surface: 238.882	Negative charged surface: 274.417	Volume: 282.875
Hydrophobic surface: 225.911	Hydrophilic surface: 287.388

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03033841
PUBCHEM-ZINC03650449