MMsINC Database Search


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

MMsINC code: MMs01634995

Type: Ionized
Formula: C₁₄H₁₁N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2cc3nc[nH]c3cc2)ccc1

InChI:

InChI=1/C14H12N4O3S/c15-22(20,21)11-3-1-2-10(7-11)18-14(19)9-4-5-12-13(6-9)17-8-16-12/h1-8H,(H4,15,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.952 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -4.02557	SlogP: 1.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0350404	Sterimol/B1: 2.4771	Sterimol/B2: 2.52143	Sterimol/B3: 4.36767
Sterimol/B4: 6.65951	Sterimol/L: 17.0017

Surface and Volume Properties
Accessible surface: 517.505	Positive charged surface: 259.792	Negative charged surface: 257.713	Volume: 263.875
Hydrophobic surface: 318.246	Hydrophilic surface: 199.259

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs01634993
ENAMINE-ZINC05696210