MMsINC Database Search


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MMsINC code: MMs00017753

Type: Ionized
Formula: C₁₈H₁₄N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/p-1/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1032 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -5.01959	SlogP: 4.7497	Reactive groups: 0

Topological Properties
Globularity: 0.118367	Sterimol/B1: 3.74772	Sterimol/B2: 3.76358	Sterimol/B3: 4.50527
Sterimol/B4: 6.91832	Sterimol/L: 15.7592

Surface and Volume Properties
Accessible surface: 582.233	Positive charged surface: 260.011	Negative charged surface: 322.223	Volume: 315.875
Hydrophobic surface: 453.31	Hydrophilic surface: 128.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00017751
ACROSORGANICS-ZINC04272008