MMsINC Database Search


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MMsINC code: MMs02493630

Type: Ionized
Formula: C₂₁H₁₃N₂O₆S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2c3OC(=CC(=O)c3c(O)cc2)c2ccccc2)cc1

InChI:

InChI=1/C21H14N2O6S/c24-17-11-10-16(23-22-14-6-8-15(9-7-14)30(26,27)28)21-20(17)18(25)12-19(29-21)13-4-2-1-3-5-13/h1-12,24H,(H,26,27,28)/p-1/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.331 kcal/mol

Physical Properties
Molecular Weight: 421.409 g/mol	logS: -6.20093	SlogP: 4.3279	Reactive groups: 1

Topological Properties
Globularity: 0.0280455	Sterimol/B1: 2.53874	Sterimol/B2: 2.66343	Sterimol/B3: 3.52593
Sterimol/B4: 11.6974	Sterimol/L: 16.2848

Surface and Volume Properties
Accessible surface: 633.768	Positive charged surface: 274.015	Negative charged surface: 359.753	Volume: 354.75
Hydrophobic surface: 447.5	Hydrophilic surface: 186.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02493629
NCID-ZINC05742738