MMsINC Database Search


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

MMsINC code: MMs01666827

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1CNC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C14H15NOS/c1-10-5-6-11(2)13(8-10)14(16)15-9-12-4-3-7-17-12/h3-8H,9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8952 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -4.05342	SlogP: 3.56134	Reactive groups: 0

Topological Properties
Globularity: 0.0459976	Sterimol/B1: 1.969	Sterimol/B2: 3.36009	Sterimol/B3: 3.80924
Sterimol/B4: 7.75076	Sterimol/L: 13.9053

Surface and Volume Properties
Accessible surface: 490.207	Positive charged surface: 267.486	Negative charged surface: 222.721	Volume: 243.125
Hydrophobic surface: 455.245	Hydrophilic surface: 34.962

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.