MMsINC Database Search


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MMsINC code: MMs03188066

Type: Ionized
Formula: C₁₅H₁₇N₂O₄S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1cc(ccc1C)C

InChI:

InChI=1/C15H17N2O4S2/c1-11-3-4-12(2)15(9-11)23(20,21)17-10-13-5-7-14(8-6-13)22(16,18)19/h3-9,17H,10H2,1-2H3,(H-,16,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4602 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -3.87615	SlogP: 2.01994	Reactive groups: 0

Topological Properties
Globularity: 0.128604	Sterimol/B1: 2.36703	Sterimol/B2: 2.80379	Sterimol/B3: 5.66697
Sterimol/B4: 7.16112	Sterimol/L: 16.1239

Surface and Volume Properties
Accessible surface: 569.26	Positive charged surface: 263.713	Negative charged surface: 305.547	Volume: 305.25
Hydrophobic surface: 387.943	Hydrophilic surface: 181.317

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

MMs03188065
PUBCHEM-ZINC04991496