MMsINC Database Search


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

MMsINC code: MMs03634341

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(=O)(=O)(\C=C\c1cccnc1)C

InChI:

InChI=1/C8H9NO2S/c1-12(10,11)6-4-8-3-2-5-9-7-8/h2-7H,1H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5953 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -0.48404	SlogP: 1.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0561232	Sterimol/B1: 2.40136	Sterimol/B2: 3.17252	Sterimol/B3: 3.93654
Sterimol/B4: 4.44467	Sterimol/L: 12.4495

Surface and Volume Properties
Accessible surface: 372.291	Positive charged surface: 209.261	Negative charged surface: 163.03	Volume: 165.25
Hydrophobic surface: 285.052	Hydrophilic surface: 87.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.