MMsINC Database Search


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MMsINC code: MMs00584015

Type: Neutral
Formula: C₁₃H₈O₃S

SMILES:

s1cccc1C(=O)c1c2cc(O)ccc2oc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7618 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -4.34774	SlogP: 3.4309	Reactive groups: 0

Topological Properties
Globularity: 0.00298755	Sterimol/B1: 2.12248	Sterimol/B2: 2.31005	Sterimol/B3: 3.22895
Sterimol/B4: 4.5609	Sterimol/L: 13.9277

Surface and Volume Properties
Accessible surface: 424.598	Positive charged surface: 182.699	Negative charged surface: 236.915	Volume: 211.875
Hydrophobic surface: 328.859	Hydrophilic surface: 95.739

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.