MMsINC Database Search


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

MMsINC code: MMs01139413

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(Cc1oc(cc1)C(=O)NCCOC)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C17H18N2O4S/c1-11-3-5-14-13(9-11)19-17(23-14)24-10-12-4-6-15(22-12)16(20)18-7-8-21-2/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4806 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -6.07311	SlogP: 3.66412	Reactive groups: 0

Topological Properties
Globularity: 0.0309098	Sterimol/B1: 3.19696	Sterimol/B2: 4.23301	Sterimol/B3: 4.39138
Sterimol/B4: 7.19834	Sterimol/L: 19.2923

Surface and Volume Properties
Accessible surface: 648.77	Positive charged surface: 422.317	Negative charged surface: 226.454	Volume: 318.75
Hydrophobic surface: 495.882	Hydrophilic surface: 152.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.