MMsINC Database Search


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MMsINC code: MMs02103057

Type: Neutral
Formula: C₁₁H₁₂O₄S₂

SMILES:

S(=O)(=O)(C=1CS(=O)(=O)CC=1)c1ccc(cc1)C

InChI:

InChI=1/C11H12O4S2/c1-9-2-4-10(5-3-9)17(14,15)11-6-7-16(12,13)8-11/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1334 kcal/mol

Physical Properties
Molecular Weight: 272.345 g/mol	logS: -2.83087	SlogP: 1.08102	Reactive groups: 0

Topological Properties
Globularity: 0.157074	Sterimol/B1: 3.13956	Sterimol/B2: 3.6642	Sterimol/B3: 4.80607
Sterimol/B4: 5.43943	Sterimol/L: 13.1804

Surface and Volume Properties
Accessible surface: 450.541	Positive charged surface: 223.446	Negative charged surface: 227.095	Volume: 225.25
Hydrophobic surface: 302.006	Hydrophilic surface: 148.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.