MMsINC Database Search


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

MMsINC code: MMs01390302

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(Oc1ccc(cc1)C(=O)NC(CC)C)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C19H23NO4S/c1-5-15(4)20-19(21)16-8-10-17(11-9-16)24-25(22,23)18-12-13(2)6-7-14(18)3/h6-12,15H,5H2,1-4H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2387 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -5.11892	SlogP: 3.59944	Reactive groups: 0

Topological Properties
Globularity: 0.117264	Sterimol/B1: 2.31563	Sterimol/B2: 5.42607	Sterimol/B3: 5.51109
Sterimol/B4: 6.11215	Sterimol/L: 15.5893

Surface and Volume Properties
Accessible surface: 608.005	Positive charged surface: 353.782	Negative charged surface: 254.224	Volume: 341.125
Hydrophobic surface: 473.731	Hydrophilic surface: 134.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.