MMsINC Database Search


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

MMsINC code: MMs03545010

Type: Ionized
Formula: C₁₆H₁₂NO₆S₂-

SMILES:

S(=O)(=O)([O-])c1cc(OS(=O)(=O)c2ccccc2)c2c(cc(N)cc2)c1

InChI:

InChI=1/C16H13NO6S2/c17-12-6-7-15-11(8-12)9-14(24(18,19)20)10-16(15)23-25(21,22)13-4-2-1-3-5-13/h1-10H,17H2,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8704 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -5.20256	SlogP: 2.0938	Reactive groups: 0

Topological Properties
Globularity: 0.141471	Sterimol/B1: 3.04102	Sterimol/B2: 4.52891	Sterimol/B3: 5.5619
Sterimol/B4: 6.27509	Sterimol/L: 14.3256

Surface and Volume Properties
Accessible surface: 542.616	Positive charged surface: 227.385	Negative charged surface: 308.17	Volume: 302.5
Hydrophobic surface: 295.396	Hydrophilic surface: 247.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03545009
PUBCHEM-ZINC06116125