MMsINC Database Search


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MMsINC code: MMs03212350

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ccccc2)ccc1N(C)C

InChI:

InChI=1/C14H15N3O3S/c1-17(2)13-9-8-12(10-14(13)21(18,19)20)16-15-11-6-4-3-5-7-11/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)=78.0933 kcal/mol

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

Topological Properties
Globularity: 0.0324698	Sterimol/B1: 2.4978	Sterimol/B2: 2.63897	Sterimol/B3: 4.08772
Sterimol/B4: 6.67471	Sterimol/L: 16.1812

Surface and Volume Properties
Accessible surface: 524.355	Positive charged surface: 283.859	Negative charged surface: 240.495	Volume: 272.125
Hydrophobic surface: 431.815	Hydrophilic surface: 92.54

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:

MMs03212349
PUBCHEM-ZINC05140622