MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02215119

Type: Neutral
Formula: C₈H₇NOS

SMILES:

s1c2c(nc1OC)cccc2

InChI:

InChI=1/C8H7NOS/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4217 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -2.72211	SlogP: 2.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0109735	Sterimol/B1: 2.37449	Sterimol/B2: 2.3759	Sterimol/B3: 3.89782
Sterimol/B4: 3.99955	Sterimol/L: 11.8714

Surface and Volume Properties
Accessible surface: 340.131	Positive charged surface: 204.907	Negative charged surface: 135.224	Volume: 151.5
Hydrophobic surface: 287.155	Hydrophilic surface: 52.976

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.