MMsINC Database Search


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

MMsINC code: MMs03275019

Type: Neutral
Formula: C₉H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C9H13NO3S/c1-3-10-14(11,12)9-6-4-8(13-2)5-7-9/h4-7,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9312 kcal/mol

Physical Properties
Molecular Weight: 215.273 g/mol	logS: -1.60045	SlogP: 0.9934	Reactive groups: 0

Topological Properties
Globularity: 0.102	Sterimol/B1: 2.49796	Sterimol/B2: 2.57362	Sterimol/B3: 4.88681
Sterimol/B4: 5.86852	Sterimol/L: 13.2688

Surface and Volume Properties
Accessible surface: 417.552	Positive charged surface: 265.666	Negative charged surface: 151.886	Volume: 193.5
Hydrophobic surface: 300.88	Hydrophilic surface: 116.672

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.