MMsINC Database Search


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

MMsINC code: MMs02658940

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

S1(=O)(=O)c2c(cccc2)C(=O)C1CC

InChI:

InChI=1/C10H10O3S/c1-2-8-10(11)7-5-3-4-6-9(7)14(8,12)13/h3-6,8H,2H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0273 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -2.5083	SlogP: 1.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0698004	Sterimol/B1: 2.67665	Sterimol/B2: 3.65158	Sterimol/B3: 3.7577
Sterimol/B4: 4.63048	Sterimol/L: 11.7157

Surface and Volume Properties
Accessible surface: 373.238	Positive charged surface: 188.085	Negative charged surface: 185.153	Volume: 183.25
Hydrophobic surface: 256.612	Hydrophilic surface: 116.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.