MMsINC Database Search


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MMsINC code: MMs01115775

Type: Ionized
Formula: C₁₆H₁₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C16H12N3O3S/c17-23(21,22)12-7-5-11(6-8-12)18-19-15-9-10-16(20)14-4-2-1-3-13(14)15/h1-10H,(H2-,17,18,20,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7558 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -5.04461	SlogP: 3.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0166525	Sterimol/B1: 2.51967	Sterimol/B2: 2.77226	Sterimol/B3: 3.4967
Sterimol/B4: 7.61022	Sterimol/L: 16.1387

Surface and Volume Properties
Accessible surface: 536.793	Positive charged surface: 227.614	Negative charged surface: 298.809	Volume: 285.625
Hydrophobic surface: 392.114	Hydrophilic surface: 144.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01115774
CHEMSTAR-ZINC04543519