MMsINC Database Search


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

MMsINC code: MMs01390488

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O5S/c1-22-13-4-6-14(7-5-13)23-11-16(19)18-10-12-2-8-15(9-3-12)24(17,20)21/h2-9H,10-11H2,1H3,(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)=60.8627 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.67711	SlogP: 1.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0308939	Sterimol/B1: 2.54937	Sterimol/B2: 3.59347	Sterimol/B3: 3.70357
Sterimol/B4: 7.0693	Sterimol/L: 20.4853

Surface and Volume Properties
Accessible surface: 617.157	Positive charged surface: 351.414	Negative charged surface: 265.743	Volume: 311.125
Hydrophobic surface: 439.126	Hydrophilic surface: 178.031

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:

MMs01390487
ENAMINE-ZINC03352525