MMsINC Database Search


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

PUBCHEM-ZINC02519011

MMsINC code: MMs02891858

Type: Neutral
Formula: C₁₀H₁₅NOS

SMILES:

S(Cc1ccc(OC)cc1)CCN

InChI:

InChI=1/C10H15NOS/c1-12-10-4-2-9(3-5-10)8-13-7-6-11/h2-5H,6-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2143 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -2.09206	SlogP: 2.1535	Reactive groups: 0

Topological Properties
Globularity: 0.046201	Sterimol/B1: 2.40218	Sterimol/B2: 2.65216	Sterimol/B3: 3.74289
Sterimol/B4: 4.71238	Sterimol/L: 15.7419

Surface and Volume Properties
Accessible surface: 443.292	Positive charged surface: 326.829	Negative charged surface: 116.463	Volume: 202.375
Hydrophobic surface: 330.895	Hydrophilic surface: 112.397

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

MMs02891859
PUBCHEM-ZINC02519011