MMsINC Database Search


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MMsINC code: MMs00633172

Type: Neutral
Formula: C₁₃H₈O₃S

SMILES:

s1cccc1C=1Oc2c(cccc2)C(=O)C=1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2934 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -4.02924	SlogP: 3.25	Reactive groups: 1

Topological Properties
Globularity: 0.00249751	Sterimol/B1: 2.14406	Sterimol/B2: 2.27396	Sterimol/B3: 3.94397
Sterimol/B4: 4.97697	Sterimol/L: 14.1603

Surface and Volume Properties
Accessible surface: 425.2	Positive charged surface: 205.988	Negative charged surface: 219.212	Volume: 212.375
Hydrophobic surface: 350.824	Hydrophilic surface: 74.376

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.