MMsINC Database Search


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

MMsINC code: MMs00654059

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cc(cc1CC)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2483 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.46782	SlogP: 3.50687	Reactive groups: 0

Topological Properties
Globularity: 0.0624744	Sterimol/B1: 2.95783	Sterimol/B2: 3.41895	Sterimol/B3: 4.32983
Sterimol/B4: 4.38425	Sterimol/L: 16.4503

Surface and Volume Properties
Accessible surface: 494.191	Positive charged surface: 278.136	Negative charged surface: 216.055	Volume: 243.625
Hydrophobic surface: 422.86	Hydrophilic surface: 71.331

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.