MMsINC Database Search


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MMsINC code: MMs01634996

Type: Ionized
Formula: C₁₄H₁₂N₄O₃S

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2cc3[nH+]c[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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3411 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -4.00118	SlogP: 1.2059	Reactive groups: 0

Topological Properties
Globularity: 0.0285349	Sterimol/B1: 2.45007	Sterimol/B2: 2.46684	Sterimol/B3: 3.8491
Sterimol/B4: 6.2654	Sterimol/L: 16.9635

Surface and Volume Properties
Accessible surface: 527.565	Positive charged surface: 292.644	Negative charged surface: 234.921	Volume: 269.5
Hydrophobic surface: 277.284	Hydrophilic surface: 250.281

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