MMsINC Database Search


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

MMsINC code: MMs02953543

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1ccc(OCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-3-19-13-8-10-14(11-9-13)20(17,18)16-15-7-5-4-6-12(15)2/h8-12,15-16H,3-7H2,1-2H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6428 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -3.27336	SlogP: 2.9423	Reactive groups: 0

Topological Properties
Globularity: 0.140054	Sterimol/B1: 2.83986	Sterimol/B2: 4.03013	Sterimol/B3: 4.50715
Sterimol/B4: 7.29955	Sterimol/L: 14.7881

Surface and Volume Properties
Accessible surface: 527.746	Positive charged surface: 349.528	Negative charged surface: 178.218	Volume: 287.625
Hydrophobic surface: 407.453	Hydrophilic surface: 120.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.