MMsINC Database Search


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

MMsINC code: MMs03194146

Type: Ionized
Formula: C₁₆H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)N(C)C)/C#N

InChI:

InChI=1/C16H14N3O4S/c1-19(2)16(20)12(10-17)9-13-5-8-15(23-13)11-3-6-14(7-4-11)24(18,21)22/h3-9H,1-2H3,(H-,18,21,22)/q-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5765 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -4.71555	SlogP: 1.91338	Reactive groups: 0

Topological Properties
Globularity: 0.0900252	Sterimol/B1: 2.33692	Sterimol/B2: 3.16955	Sterimol/B3: 4.31626
Sterimol/B4: 7.95388	Sterimol/L: 16.504

Surface and Volume Properties
Accessible surface: 556.269	Positive charged surface: 279.702	Negative charged surface: 276.567	Volume: 306.75
Hydrophobic surface: 347.288	Hydrophilic surface: 208.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03194145
PUBCHEM-ZINC05051160