MMsINC Database Search


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

MMsINC code: MMs03030952

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

s1cccc1C(O)(CC=C)CCN1CCOCC1

InChI:

InChI=1/C14H21NO2S/c1-2-5-14(16,13-4-3-12-18-13)6-7-15-8-10-17-11-9-15/h2-4,12,16H,1,5-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3735 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.04531	SlogP: 2.5456	Reactive groups: 0

Topological Properties
Globularity: 0.149701	Sterimol/B1: 3.09966	Sterimol/B2: 3.17806	Sterimol/B3: 4.54577
Sterimol/B4: 6.53201	Sterimol/L: 14.0938

Surface and Volume Properties
Accessible surface: 493.834	Positive charged surface: 354.865	Negative charged surface: 138.969	Volume: 269.125
Hydrophobic surface: 410.811	Hydrophilic surface: 83.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03030953
PUBCHEM-ZINC03640248