MMsINC Database Search


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MMsINC code: MMs02288937

Type: Neutral
Formula: C₁₅H₆O₃S₃

SMILES:

s1c2c(cc1C(=O)c1ccsc1)C(=O)c1sccc1C2=O

InChI:

InChI=1/C15H6O3S3/c16-11(7-1-3-19-6-7)10-5-9-13(18)14-8(2-4-20-14)12(17)15(9)21-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.921 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -5.37782	SlogP: 3.8775	Reactive groups: 0

Topological Properties
Globularity: 0.00182031	Sterimol/B1: 2.16345	Sterimol/B2: 2.63854	Sterimol/B3: 4.2722
Sterimol/B4: 4.68015	Sterimol/L: 16.8444

Surface and Volume Properties
Accessible surface: 489.069	Positive charged surface: 135.74	Negative charged surface: 353.329	Volume: 262.125
Hydrophobic surface: 370.408	Hydrophilic surface: 118.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.