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MMsINC code: MMs03264010

Type: Ionized
Formula: C₁₆H₁₃N₄O₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N)ccc2N=Nc1ccc(N)cc1

InChI:

InChI=1/C16H14N4O3S/c17-10-1-3-11(4-2-10)19-20-16-8-7-15(18)13-6-5-12(9-14(13)16)24(21,22)23/h1-9H,17-18H2,(H,21,22,23)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0902 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -4.71891	SlogP: 3.3237	Reactive groups: 0

Topological Properties
Globularity: 0.00920382	Sterimol/B1: 2.85971	Sterimol/B2: 3.23402	Sterimol/B3: 4.30517
Sterimol/B4: 7.41443	Sterimol/L: 15.509

Surface and Volume Properties
Accessible surface: 563.402	Positive charged surface: 260.823	Negative charged surface: 292.01	Volume: 292.875
Hydrophobic surface: 332.323	Hydrophilic surface: 231.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03264009
PUBCHEM-ZINC05420812