MMsINC Database Search


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

MMsINC code: MMs03793973

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

S(c1ccccc1CN)c1cc(OC)ccc1

InChI:

InChI=1/C14H15NOS/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h2-9H,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5009 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.94544	SlogP: 3.5715	Reactive groups: 0

Topological Properties
Globularity: 0.131996	Sterimol/B1: 2.46869	Sterimol/B2: 4.26302	Sterimol/B3: 4.81627
Sterimol/B4: 5.82867	Sterimol/L: 13.3917

Surface and Volume Properties
Accessible surface: 477.706	Positive charged surface: 314.57	Negative charged surface: 163.136	Volume: 243
Hydrophobic surface: 379.667	Hydrophilic surface: 98.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03793974
PUBCHEM-ZINC06556107