MMsINC Database Search


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

MMsINC code: MMs01816085

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

s1cc(cc1C(O)=O)CN(CC)CC

InChI:

InChI=1/C10H15NO2S/c1-3-11(4-2)6-8-5-9(10(12)13)14-7-8/h5,7H,3-4,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2426 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -1.68682	SlogP: 2.5545	Reactive groups: 0

Topological Properties
Globularity: 0.102235	Sterimol/B1: 2.5181	Sterimol/B2: 3.29211	Sterimol/B3: 3.52618
Sterimol/B4: 6.27788	Sterimol/L: 13.3889

Surface and Volume Properties
Accessible surface: 429.085	Positive charged surface: 256.228	Negative charged surface: 172.857	Volume: 206.125
Hydrophobic surface: 279.645	Hydrophilic surface: 149.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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.