MMsINC Database Search


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

MMsINC code: MMs02333797

Type: Neutral
Formula: C₁₁H₁₁NO₂S

SMILES:

S1C(CC)(c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C11H11NO2S/c1-2-11(8-6-4-3-5-7-8)9(13)12-10(14)15-11/h3-7H,2H2,1H3,(H,12,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5042 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -3.64398	SlogP: 2.5864	Reactive groups: 0

Topological Properties
Globularity: 0.1036	Sterimol/B1: 2.5189	Sterimol/B2: 3.71177	Sterimol/B3: 4.00378
Sterimol/B4: 6.18683	Sterimol/L: 10.8139

Surface and Volume Properties
Accessible surface: 392.302	Positive charged surface: 189.557	Negative charged surface: 202.745	Volume: 200
Hydrophobic surface: 232.653	Hydrophilic surface: 159.649

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

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.