MMsINC Database Search


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

MMsINC code: MMs00784358

Type: Neutral
Formula: C₁₇H₁₄N₄O₄S

SMILES:

S(C)c1ncc(cn1)\C=C/1\C(=O)N(c2cc(OC)ccc2)C(=O)NC\1=O

InChI:

InChI=1/C17H14N4O4S/c1-25-12-5-3-4-11(7-12)21-15(23)13(14(22)20-17(21)24)6-10-8-18-16(26-2)19-9-10/h3-9H,1-2H3,(H,20,22,24)/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1815 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -5.10535	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.103328	Sterimol/B1: 2.34632	Sterimol/B2: 4.78802	Sterimol/B3: 5.34067
Sterimol/B4: 8.43475	Sterimol/L: 14.4345

Surface and Volume Properties
Accessible surface: 592.115	Positive charged surface: 368.919	Negative charged surface: 223.196	Volume: 320.125
Hydrophobic surface: 389.215	Hydrophilic surface: 202.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.