MMsINC Database Search


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

MMsINC code: MMs01334957

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(Cc1occc1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H21NO2S/c1-14(9-10-15-6-3-2-4-7-15)18-17(19)13-21-12-16-8-5-11-20-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6023 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.63281	SlogP: 3.91667	Reactive groups: 0

Topological Properties
Globularity: 0.045168	Sterimol/B1: 2.09493	Sterimol/B2: 3.03107	Sterimol/B3: 3.94592
Sterimol/B4: 7.38634	Sterimol/L: 19.7151

Surface and Volume Properties
Accessible surface: 602.421	Positive charged surface: 354.195	Negative charged surface: 248.226	Volume: 308.625
Hydrophobic surface: 496.924	Hydrophilic surface: 105.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.