MMsINC Database Search


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

MMsINC code: MMs02814180

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO5S/c1-3-24-18(21)17(12-14-6-8-15(20)9-7-14)19-25(22,23)16-10-4-13(2)5-11-16/h4-11,17,19-20H,3,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9475 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.89958	SlogP: 2.15329	Reactive groups: 0

Topological Properties
Globularity: 0.107673	Sterimol/B1: 2.07808	Sterimol/B2: 3.56781	Sterimol/B3: 3.84288
Sterimol/B4: 9.57009	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 603.336	Positive charged surface: 361.513	Negative charged surface: 241.822	Volume: 333.875
Hydrophobic surface: 449.21	Hydrophilic surface: 154.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.