MMsINC Database Search


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MMsINC code: MMs00833422

Type: Neutral
Formula: C₁₃H₈O₃S

SMILES:

s1cccc1C=1Oc2c(cc(O)cc2)C(=O)C=1

InChI:

InChI=1/C13H8O3S/c14-8-3-4-11-9(6-8)10(15)7-12(16-11)13-2-1-5-17-13/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4874 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -3.99321	SlogP: 3.0699	Reactive groups: 1

Topological Properties
Globularity: 0.00230791	Sterimol/B1: 2.17079	Sterimol/B2: 2.24348	Sterimol/B3: 3.17069
Sterimol/B4: 5.76184	Sterimol/L: 14.7196

Surface and Volume Properties
Accessible surface: 437.747	Positive charged surface: 205.178	Negative charged surface: 232.569	Volume: 212.75
Hydrophobic surface: 342.794	Hydrophilic surface: 94.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.