MMsINC Database Search


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

MMsINC code: MMs00983088

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCCCC1C)cccc3C

InChI:

InChI=1/C19H21NO2S/c1-12-6-5-8-15-17(12)18-14(11-22-15)10-16(23-18)19(21)20-9-4-3-7-13(20)2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.732 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.35493	SlogP: 4.89692	Reactive groups: 0

Topological Properties
Globularity: 0.0630942	Sterimol/B1: 2.45663	Sterimol/B2: 2.74475	Sterimol/B3: 4.32051
Sterimol/B4: 7.45321	Sterimol/L: 15.947

Surface and Volume Properties
Accessible surface: 541.995	Positive charged surface: 362.656	Negative charged surface: 179.338	Volume: 311.375
Hydrophobic surface: 480.337	Hydrophilic surface: 61.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.