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MMsINC code: MMs02029719

Type: Ionized
Formula: C₁₈H₁₅N₄O₃S₂-

SMILES:

S1CCn2cc(nc12)-c1ccc(NC(=O)c2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C18H16N4O3S2/c19-27(24,25)15-7-3-13(4-8-15)17(23)20-14-5-1-12(2-6-14)16-11-22-9-10-26-18(22)21-16/h1-8,11H,9-10H2,(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)=63.4943 kcal/mol

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

Topological Properties
Globularity: 0.0129631	Sterimol/B1: 2.7419	Sterimol/B2: 2.82205	Sterimol/B3: 3.6291
Sterimol/B4: 4.83918	Sterimol/L: 21.7041

Surface and Volume Properties
Accessible surface: 636.293	Positive charged surface: 312.306	Negative charged surface: 323.987	Volume: 340.125
Hydrophobic surface: 401.886	Hydrophilic surface: 234.407

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:

MMs02029718
IFLAB-ZINC04249086