MMsINC Database Search


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

MMsINC code: MMs01115754

Type: Ionized
Formula: C₁₁H₁₅O₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(OCC(C)C)cc1C

InChI:

InChI=1/C11H16O4S/c1-8(2)7-15-10-4-5-11(9(3)6-10)16(12,13)14/h4-6,8H,7H2,1-3H3,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0057 kcal/mol

Physical Properties
Molecular Weight: 243.303 g/mol	logS: -2.44807	SlogP: 1.93392	Reactive groups: 0

Topological Properties
Globularity: 0.0429353	Sterimol/B1: 2.462	Sterimol/B2: 2.57137	Sterimol/B3: 3.51739
Sterimol/B4: 6.22077	Sterimol/L: 14.1309

Surface and Volume Properties
Accessible surface: 457.08	Positive charged surface: 247.229	Negative charged surface: 209.851	Volume: 223.375
Hydrophobic surface: 310.886	Hydrophilic surface: 146.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs01115753
CHEMSTAR-ZINC04543474