MMsINC Database Search


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

MMsINC code: MMs01684222

Type: Ionized
Formula: C₁₇H₁₆FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)\C=C\c1ccccc1F)C

InChI:

InChI=1/C17H17FN2O3S/c1-12(13-6-9-15(10-7-13)24(19,22)23)20-17(21)11-8-14-4-2-3-5-16(14)18/h2-12H,1H3,(H3,19,20,21,22,23)/p-1/b11-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3092 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -4.67792	SlogP: 2.7834	Reactive groups: 0

Topological Properties
Globularity: 0.0684437	Sterimol/B1: 2.2249	Sterimol/B2: 2.47827	Sterimol/B3: 5.02066
Sterimol/B4: 7.64989	Sterimol/L: 18.701

Surface and Volume Properties
Accessible surface: 600.4	Positive charged surface: 278.896	Negative charged surface: 321.504	Volume: 309.125
Hydrophobic surface: 436.077	Hydrophilic surface: 164.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01684221
ENAMINE-ZINC06602978