MMsINC Database Search


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

MMsINC code: MMs00662302

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N(CCOc2ccc(cc2)C)C1=O

InChI:

InChI=1/C19H17NO4S/c1-13-6-8-15(9-7-13)24-11-10-20-18(22)17(25-19(20)23)12-14-4-2-3-5-16(14)21/h2-9,12,21H,10-11H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3607 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -4.94136	SlogP: 3.81592	Reactive groups: 0

Topological Properties
Globularity: 0.0945105	Sterimol/B1: 2.42442	Sterimol/B2: 3.87545	Sterimol/B3: 4.86107
Sterimol/B4: 7.36067	Sterimol/L: 18.0272

Surface and Volume Properties
Accessible surface: 602.122	Positive charged surface: 337.271	Negative charged surface: 264.85	Volume: 324.125
Hydrophobic surface: 459.104	Hydrophilic surface: 143.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.