MMsINC Database Search


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

MMsINC code: MMs02704934

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(CCC(=O)NCc1ccccc1OC)c1ccccc1

InChI:

InChI=1/C17H19NO2S/c1-20-16-10-6-5-7-14(16)13-18-17(19)11-12-21-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1536 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.27905	SlogP: 3.7602	Reactive groups: 0

Topological Properties
Globularity: 0.0458555	Sterimol/B1: 2.32151	Sterimol/B2: 3.3551	Sterimol/B3: 4.36343
Sterimol/B4: 7.17876	Sterimol/L: 18.7255

Surface and Volume Properties
Accessible surface: 591.412	Positive charged surface: 374.727	Negative charged surface: 216.685	Volume: 298.625
Hydrophobic surface: 503.794	Hydrophilic surface: 87.618

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: no related molecules available.