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MMsINC code: MMs00869261

Type: Ionized
Formula: C₁₆H₁₅N₄O₃S₂-

SMILES:

S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H16N4O3S2/c1-10-2-7-13-14(8-10)20-16(19-13)24-9-15(21)18-11-3-5-12(6-4-11)25(17,22)23/h2-8H,9H2,1H3,(H4,17,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0835 kcal/mol

Physical Properties
Molecular Weight: 375.453 g/mol	logS: -6.14907	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.0337244	Sterimol/B1: 3.15067	Sterimol/B2: 3.37708	Sterimol/B3: 3.99061
Sterimol/B4: 5.08059	Sterimol/L: 21.0785

Surface and Volume Properties
Accessible surface: 620.835	Positive charged surface: 303.414	Negative charged surface: 317.421	Volume: 319.625
Hydrophobic surface: 386.12	Hydrophilic surface: 234.715

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

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Parent related molecule:

MMs00869260
CHEMDIV-ZINC01898219