MMsINC Database Search


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

MMsINC code: MMs02324594

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

s1cccc1C(O)CN1CCCCC1

InChI:

InChI=1/C11H17NOS/c13-10(11-5-4-8-14-11)9-12-6-2-1-3-7-12/h4-5,8,10,13H,1-3,6-7,9H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2662 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -1.61461	SlogP: 2.3629	Reactive groups: 0

Topological Properties
Globularity: 0.0823218	Sterimol/B1: 2.68536	Sterimol/B2: 3.15786	Sterimol/B3: 4.29427
Sterimol/B4: 4.32433	Sterimol/L: 13.863

Surface and Volume Properties
Accessible surface: 426.189	Positive charged surface: 283.486	Negative charged surface: 142.703	Volume: 212.25
Hydrophobic surface: 387.185	Hydrophilic surface: 39.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02324595
NCID-ZINC01692994