MMsINC Database Search


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MMsINC code: MMs00081953

Type: Neutral
Formula: C₁₄H₈O₂S

SMILES:

s1cccc1C=C1C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9758 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -4.23352	SlogP: 3.2107	Reactive groups: 1

Topological Properties
Globularity: 0.0162802	Sterimol/B1: 2.54743	Sterimol/B2: 3.24469	Sterimol/B3: 4.01633
Sterimol/B4: 4.71602	Sterimol/L: 14.1236

Surface and Volume Properties
Accessible surface: 426.592	Positive charged surface: 198.611	Negative charged surface: 227.981	Volume: 216.5
Hydrophobic surface: 358.173	Hydrophilic surface: 68.419

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.