MMsINC Database Search


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MMsINC code: MMs03212249

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N(C)C)ccc1N=Nc1ccccc1

InChI:

InChI=1/C14H15N3O3S/c1-17(2)12-8-9-13(14(10-12)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)=60.0941 kcal/mol

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

Topological Properties
Globularity: 0.0150825	Sterimol/B1: 2.47761	Sterimol/B2: 2.71209	Sterimol/B3: 3.38079
Sterimol/B4: 6.96876	Sterimol/L: 16.3036

Surface and Volume Properties
Accessible surface: 521.513	Positive charged surface: 286.463	Negative charged surface: 235.05	Volume: 271.875
Hydrophobic surface: 425.744	Hydrophilic surface: 95.769

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

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Parent related molecule:

MMs03212248
PUBCHEM-ZINC05140497