MMsINC Database Search


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MMsINC code: MMs02356977

Type: Neutral
Formula: C₁₁H₆OS

SMILES:

s1cc2c(-c3c(cccc3)C2=O)c1

InChI:

InChI=1/C11H6OS/c12-11-8-4-2-1-3-7(8)9-5-13-6-10(9)11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8826 kcal/mol

Physical Properties
Molecular Weight: 186.234 g/mol	logS: -3.89232	SlogP: 2.9595	Reactive groups: 0

Topological Properties
Globularity: 1.42426e-07	Sterimol/B1: 2.18443	Sterimol/B2: 2.18557	Sterimol/B3: 3.23983
Sterimol/B4: 5.55781	Sterimol/L: 11.35

Surface and Volume Properties
Accessible surface: 361.745	Positive charged surface: 142.877	Negative charged surface: 218.867	Volume: 170.875
Hydrophobic surface: 314.328	Hydrophilic surface: 47.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.