MMsINC Database Search


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

MMsINC code: MMs02994969

Type: Neutral
Formula: C₁₀H₇NOS

SMILES:

s1c2c(nc1OCC#C)cccc2

InChI:

InChI=1/C10H7NOS/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h1,3-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1037 kcal/mol

Physical Properties
Molecular Weight: 189.238 g/mol	logS: -3.64076	SlogP: 2.30831	Reactive groups: 0

Topological Properties
Globularity: 0.00683828	Sterimol/B1: 2.37504	Sterimol/B2: 2.37507	Sterimol/B3: 3.53688
Sterimol/B4: 4.36412	Sterimol/L: 14.3111

Surface and Volume Properties
Accessible surface: 391.122	Positive charged surface: 172.933	Negative charged surface: 218.189	Volume: 178.75
Hydrophobic surface: 313.117	Hydrophilic surface: 78.005

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.