MMsINC Database Search


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MMsINC code: MMs02374646

Type: Ionized
Formula: C₁₃H₁₃N₄O₅S₂-

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C13H14N4O5S2/c14-13(18)16-9-1-7-12(8-2-9)24(21,22)17-10-3-5-11(6-4-10)23(15,19)20/h1-8,17H,(H5,14,15,16,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.66847 kcal/mol

Physical Properties
Molecular Weight: 369.402 g/mol	logS: -3.44702	SlogP: 0.9496	Reactive groups: 0

Topological Properties
Globularity: 0.112274	Sterimol/B1: 2.87511	Sterimol/B2: 4.80785	Sterimol/B3: 5.13686
Sterimol/B4: 6.34812	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 555.519	Positive charged surface: 257.96	Negative charged surface: 297.559	Volume: 293.125
Hydrophobic surface: 238.208	Hydrophilic surface: 317.311

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02374645
NCID-ZINC01863777