MMsINC Database Search


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

MMsINC code: MMs01247532

Type: Neutral
Formula: C₇H₉NOS

SMILES:

s1cccc1CNC(=O)C

InChI:

InChI=1/C7H9NOS/c1-6(9)8-5-7-3-2-4-10-7/h2-4H,5H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.55974 kcal/mol

Physical Properties
Molecular Weight: 155.221 g/mol	logS: -1.34504	SlogP: 1.6506	Reactive groups: 0

Topological Properties
Globularity: 0.101379	Sterimol/B1: 2.20828	Sterimol/B2: 3.17447	Sterimol/B3: 3.9881
Sterimol/B4: 4.02543	Sterimol/L: 11.8275

Surface and Volume Properties
Accessible surface: 348.018	Positive charged surface: 186.539	Negative charged surface: 161.479	Volume: 149.875
Hydrophobic surface: 286.922	Hydrophilic surface: 61.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.