MMsINC Database Search


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MMsINC code: MMs02013333

Type: Neutral
Formula: C₁₃H₈OS

SMILES:

S=C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C13H8OS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9668 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -5.25992	SlogP: 3.5586	Reactive groups: 0

Topological Properties
Globularity: 0.00497615	Sterimol/B1: 2.09778	Sterimol/B2: 2.99746	Sterimol/B3: 4.58802
Sterimol/B4: 4.91893	Sterimol/L: 12.1342

Surface and Volume Properties
Accessible surface: 396.909	Positive charged surface: 186.444	Negative charged surface: 210.466	Volume: 197.625
Hydrophobic surface: 332.813	Hydrophilic surface: 64.096

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.