MMsINC Database Search


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MMsINC code: MMs02480654

Type: Ionized
Formula: C₂₅H₁₈N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=C2c3c(N(c4c2cccc4)c2ccccc2)cccc3)c
c1

InChI:

InChI=1/C25H18N3O2S/c26-31(29,30)20-16-14-18(15-17-20)27-25-21-10-4-6-12-23(21)28(19-8-2-1-3-9-19)24-13-7-5-11-22(24)25/h1-17H,(H-,26,29,30)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.807 kcal/mol

Physical Properties
Molecular Weight: 424.504 g/mol	logS: -7.55695	SlogP: 5.6105	Reactive groups: 0

Topological Properties
Globularity: 0.0927173	Sterimol/B1: 3.44138	Sterimol/B2: 3.73507	Sterimol/B3: 4.9102
Sterimol/B4: 8.55883	Sterimol/L: 17.9332

Surface and Volume Properties
Accessible surface: 674.887	Positive charged surface: 340.752	Negative charged surface: 334.135	Volume: 396.125
Hydrophobic surface: 564.367	Hydrophilic surface: 110.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02480653
NCID-ZINC05615759