MMsINC Database Search


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MMsINC code: MMs02867127

Type: Neutral
Formula: C₁₄H₈O₂S

SMILES:

s1cccc1\C=C\1/c2c(cccc2)C(=O)C/1=O

InChI:

InChI=1/C14H8O2S/c15-13-11-6-2-1-5-10(11)12(14(13)16)8-9-4-3-7-17-9/h1-8H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5302 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -4.23352	SlogP: 3.0541	Reactive groups: 1

Topological Properties
Globularity: 0.0179526	Sterimol/B1: 2.41865	Sterimol/B2: 2.75582	Sterimol/B3: 3.04102
Sterimol/B4: 6.44195	Sterimol/L: 13.8548

Surface and Volume Properties
Accessible surface: 425.961	Positive charged surface: 188.617	Negative charged surface: 237.343	Volume: 215.75
Hydrophobic surface: 348.849	Hydrophilic surface: 77.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.