MMsINC Database Search


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MMsINC code: MMs01834251

Type: Ionized
Formula: C₁₅H₉O₅S-

SMILES:

s1cccc1\C=C\1/Oc2c(ccc(OCC(=O)[O-])c2)C/1=O

InChI:

InChI=1/C15H10O5S/c16-14(17)8-19-9-3-4-11-12(6-9)20-13(15(11)18)7-10-2-1-5-21-10/h1-7H,8H2,(H,16,17)/p-1/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9419 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.66183	SlogP: 1.493	Reactive groups: 1

Topological Properties
Globularity: 0.0196167	Sterimol/B1: 2.76865	Sterimol/B2: 3.26099	Sterimol/B3: 3.68011
Sterimol/B4: 6.32235	Sterimol/L: 16.4337

Surface and Volume Properties
Accessible surface: 520.453	Positive charged surface: 231.862	Negative charged surface: 288.591	Volume: 255.625
Hydrophobic surface: 370.673	Hydrophilic surface: 149.78

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

MMs01834250
IBS-ZINC02330350