MMsINC Database Search


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

MMsINC code: MMs01980527

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)c1ccc(O)cc1)-c1ccccc1

InChI:

InChI=1/C20H17NO4S/c1-2-25-20(24)16-12-17(13-6-4-3-5-7-13)26-19(16)21-18(23)14-8-10-15(22)11-9-14/h3-12,22H,2H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8097 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -6.06205	SlogP: 4.5497	Reactive groups: 0

Topological Properties
Globularity: 0.00511486	Sterimol/B1: 2.38207	Sterimol/B2: 2.40101	Sterimol/B3: 2.50911
Sterimol/B4: 11.7027	Sterimol/L: 18.1327

Surface and Volume Properties
Accessible surface: 637.996	Positive charged surface: 352.916	Negative charged surface: 285.08	Volume: 338.375
Hydrophobic surface: 504.339	Hydrophilic surface: 133.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.