MMsINC Database Search


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

MMsINC code: MMs01236370

Type: Ionized
Formula: C₁₇H₁₄N₃O₄S₂-

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C17H15N3O4S2/c1-24-13-6-2-11(3-7-13)10-15-16(21)20-17(25-15)19-12-4-8-14(9-5-12)26(18,22)23/h2-10H,1H3,(H3,18,19,20,21,22,23)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5449 kcal/mol

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -5.31067	SlogP: 2.7492	Reactive groups: 0

Topological Properties
Globularity: 0.0265364	Sterimol/B1: 2.93556	Sterimol/B2: 3.03186	Sterimol/B3: 4.30623
Sterimol/B4: 6.46703	Sterimol/L: 20.8737

Surface and Volume Properties
Accessible surface: 625.453	Positive charged surface: 316.792	Negative charged surface: 308.66	Volume: 329.25
Hydrophobic surface: 397.025	Hydrophilic surface: 228.428

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:

MMs01236369
ENAMINE-ZINC00946501