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MMsINC code: MMs02029666

Type: Ionized
Formula: C₁₈H₁₅N₄O₃S₂-

SMILES:

S1CCn2cc(nc12)-c1cc(NC(=O)c2ccc(S(=O)([O-])=[NH])cc2)ccc1

InChI:

InChI=1/C18H16N4O3S2/c19-27(24,25)15-6-4-12(5-7-15)17(23)20-14-3-1-2-13(10-14)16-11-22-8-9-26-18(22)21-16/h1-7,10-11H,8-9H2,(H3,19,20,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1203 kcal/mol

Physical Properties
Molecular Weight: 399.475 g/mol	logS: -6.27126	SlogP: 3.1461	Reactive groups: 0

Topological Properties
Globularity: 0.0168666	Sterimol/B1: 2.56292	Sterimol/B2: 2.8142	Sterimol/B3: 3.60807
Sterimol/B4: 8.66092	Sterimol/L: 19.7485

Surface and Volume Properties
Accessible surface: 637.954	Positive charged surface: 314.385	Negative charged surface: 323.569	Volume: 341.5
Hydrophobic surface: 400.945	Hydrophilic surface: 237.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02029665
IFLAB-ZINC04249035