MMsINC Database Search


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

MMsINC code: MMs02348514

Type: Neutral
Formula: C₁₂H₁₇NOS

SMILES:

s1cccc1C(=O)CCN1CCCCC1

InChI:

InChI=1/C12H17NOS/c14-11(12-5-4-10-15-12)6-9-13-7-2-1-3-8-13/h4-5,10H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9214 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -2.03042	SlogP: 2.8068	Reactive groups: 0

Topological Properties
Globularity: 0.0437904	Sterimol/B1: 3.13369	Sterimol/B2: 3.25099	Sterimol/B3: 3.74392
Sterimol/B4: 3.86482	Sterimol/L: 14.7729

Surface and Volume Properties
Accessible surface: 451.897	Positive charged surface: 293.931	Negative charged surface: 157.967	Volume: 224
Hydrophobic surface: 418.705	Hydrophilic surface: 33.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02348515
NCID-ZINC01724533