MMsINC Database Search


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MMsINC code: MMs03255998

Type: Ionized
Formula: C₁₅H₁₆N₃O₅S₂-

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H17N3O5S2/c1-10-3-6-14(24(16,20)21)9-15(10)18-25(22,23)13-7-4-12(5-8-13)17-11(2)19/h3-9,18H,1-2H3,(H3,16,17,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8877 kcal/mol

Physical Properties
Molecular Weight: 382.441 g/mol	logS: -3.66764	SlogP: 1.72582	Reactive groups: 0

Topological Properties
Globularity: 0.210242	Sterimol/B1: 2.67133	Sterimol/B2: 2.96712	Sterimol/B3: 6.96495
Sterimol/B4: 7.67543	Sterimol/L: 15.3339

Surface and Volume Properties
Accessible surface: 568.972	Positive charged surface: 253.526	Negative charged surface: 315.446	Volume: 321.5
Hydrophobic surface: 332.446	Hydrophilic surface: 236.526

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03255997
PUBCHEM-ZINC05392740