MMsINC Database Search


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

MMsINC code: MMs03760105

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(C)C1=CC=C2C(=CC1=O)C(N)CCc1c2c(OC)c(O)c(OC)c1

InChI:

InChI=1/C19H21NO4S/c1-23-15-8-10-4-6-13(20)12-9-14(21)16(25-3)7-5-11(12)17(10)19(24-2)18(15)22/h5,7-9,13,22H,4,6,20H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.214 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.24851	SlogP: 2.82227	Reactive groups: 1

Topological Properties
Globularity: 0.161955	Sterimol/B1: 2.70154	Sterimol/B2: 4.56809	Sterimol/B3: 5.27029
Sterimol/B4: 5.94938	Sterimol/L: 16.122

Surface and Volume Properties
Accessible surface: 577.818	Positive charged surface: 408.466	Negative charged surface: 169.352	Volume: 330.375
Hydrophobic surface: 390.784	Hydrophilic surface: 187.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.