MMsINC Database Search


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

MMsINC code: MMs03148649

Type: Neutral
Formula: C₁₁H₁₇NO₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3175 kcal/mol

Physical Properties
Molecular Weight: 243.327 g/mol	logS: -2.00399	SlogP: 1.6295	Reactive groups: 0

Topological Properties
Globularity: 0.124736	Sterimol/B1: 1.99336	Sterimol/B2: 3.87126	Sterimol/B3: 5.29875
Sterimol/B4: 5.87682	Sterimol/L: 13.5855

Surface and Volume Properties
Accessible surface: 465.263	Positive charged surface: 299.914	Negative charged surface: 165.348	Volume: 227.75
Hydrophobic surface: 336.447	Hydrophilic surface: 128.816

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.