MMsINC Database Search


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

MMsINC code: MMs02916479

Type: Neutral
Formula: C₁₁H₁₇NO₃S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)CC

InChI:

InChI=1/C11H17NO3S/c1-3-16(13,14)12-9-8-10-4-6-11(15-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9556 kcal/mol

Physical Properties
Molecular Weight: 243.327 g/mol	logS: -1.60596	SlogP: 1.17697	Reactive groups: 0

Topological Properties
Globularity: 0.0724278	Sterimol/B1: 2.55903	Sterimol/B2: 3.03371	Sterimol/B3: 4.02537
Sterimol/B4: 5.66378	Sterimol/L: 15.5931

Surface and Volume Properties
Accessible surface: 480.041	Positive charged surface: 312.086	Negative charged surface: 167.954	Volume: 229.375
Hydrophobic surface: 361.945	Hydrophilic surface: 118.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.