MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03174061

Type: Ionized
Formula: C₁₉H₁₆N₃O₄S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N\C(=N\S(=O)(=O)c2ccccc2)\c2ccccc2)c
c1

InChI:

InChI=1/C19H16N3O4S2/c20-27(23,24)17-13-11-16(12-14-17)21-19(15-7-3-1-4-8-15)22-28(25,26)18-9-5-2-6-10-18/h1-14H,(H2-,20,21,22,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.484 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -5.74759	SlogP: 2.9058	Reactive groups: 0

Topological Properties
Globularity: 0.0850809	Sterimol/B1: 2.53549	Sterimol/B2: 3.64036	Sterimol/B3: 3.93375
Sterimol/B4: 8.85114	Sterimol/L: 18.1629

Surface and Volume Properties
Accessible surface: 653.432	Positive charged surface: 286.963	Negative charged surface: 366.469	Volume: 358.25
Hydrophobic surface: 487.913	Hydrophilic surface: 165.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03174060
PUBCHEM-ZINC04809776