MMsINC Database Search


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MMsINC code: MMs00016345

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7127 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -3.32668	SlogP: 3.0721	Reactive groups: 0

Topological Properties
Globularity: 0.023195	Sterimol/B1: 2.43349	Sterimol/B2: 3.01219	Sterimol/B3: 3.22027
Sterimol/B4: 4.71993	Sterimol/L: 17.7786

Surface and Volume Properties
Accessible surface: 539.992	Positive charged surface: 293.785	Negative charged surface: 246.207	Volume: 271.25
Hydrophobic surface: 426.146	Hydrophilic surface: 113.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00016344
ACROSORGANICS-ZINC03894737