MMsINC Database Search


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

MMsINC code: MMs01451611

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(C)c1ncccc1C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C17H18N2O4S/c1-11-6-7-14(22-2)13(9-11)19-15(20)10-23-17(21)12-5-4-8-18-16(12)24-3/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.267 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.36186	SlogP: 2.91602	Reactive groups: 0

Topological Properties
Globularity: 0.0167741	Sterimol/B1: 2.00615	Sterimol/B2: 2.23946	Sterimol/B3: 3.57397
Sterimol/B4: 8.76396	Sterimol/L: 17.3918

Surface and Volume Properties
Accessible surface: 619.363	Positive charged surface: 422.615	Negative charged surface: 196.748	Volume: 317.375
Hydrophobic surface: 501.961	Hydrophilic surface: 117.402

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.