MMsINC Database Search


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

MMsINC code: MMs00532943

Type: Neutral
Formula: C₁₀H₉NOS

SMILES:

S(CC(=O)c1ccc(cc1)C)C#N

InChI:

InChI=1/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7334 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -3.58892	SlogP: 2.392	Reactive groups: 0

Topological Properties
Globularity: 0.015281	Sterimol/B1: 2.37638	Sterimol/B2: 2.51222	Sterimol/B3: 3.04036
Sterimol/B4: 4.74217	Sterimol/L: 14.038

Surface and Volume Properties
Accessible surface: 403.607	Positive charged surface: 197.692	Negative charged surface: 205.915	Volume: 184
Hydrophobic surface: 243.157	Hydrophilic surface: 160.45

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.