MMsINC Database Search


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

MMsINC code: MMs02093186

Type: Neutral
Formula: C₈H₇NOS

SMILES:

s1c(ccc1CC#N)C(=O)C

InChI:

InChI=1/C8H7NOS/c1-6(10)8-3-2-7(11-8)4-5-9/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.224 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -2.06914	SlogP: 2.01675	Reactive groups: 0

Topological Properties
Globularity: 0.0686211	Sterimol/B1: 2.29489	Sterimol/B2: 2.62274	Sterimol/B3: 3.75559
Sterimol/B4: 4.93228	Sterimol/L: 11.3408

Surface and Volume Properties
Accessible surface: 353.681	Positive charged surface: 175.397	Negative charged surface: 178.285	Volume: 154.5
Hydrophobic surface: 223.139	Hydrophilic surface: 130.542

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.