MMsINC Database Search


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

MMsINC code: MMs01080991

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C16H18N2O5S/c1-22-13-4-3-5-14(23-2)15(13)16(19)18-10-11-6-8-12(9-7-11)24(17,20)21/h3-9H,10H2,1-2H3,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4863 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.65067	SlogP: 1.8718	Reactive groups: 0

Topological Properties
Globularity: 0.105294	Sterimol/B1: 2.17921	Sterimol/B2: 4.1395	Sterimol/B3: 4.40219
Sterimol/B4: 9.52652	Sterimol/L: 16.0022

Surface and Volume Properties
Accessible surface: 603.214	Positive charged surface: 363.819	Negative charged surface: 239.396	Volume: 308
Hydrophobic surface: 448.512	Hydrophilic surface: 154.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs01080990
CHEMSTAR-ZINC02312468