MMsINC Database Search


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MMsINC code: MMs00512330

Type: Ionized
Formula: C₁₆H₁₇N₂O₄S₂-

SMILES:

S(=O)(=O)(N1c2c(CC1C)cc(S(=O)([O-])=[NH])cc2)c1ccc(cc1)C

InChI:

InChI=1/C16H17N2O4S2/c1-11-3-5-14(6-4-11)24(21,22)18-12(2)9-13-10-15(23(17,19)20)7-8-16(13)18/h3-8,10,12H,9H2,1-2H3,(H-,17,19,20)/q-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9328 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -4.3583	SlogP: 2.10649	Reactive groups: 0

Topological Properties
Globularity: 0.145252	Sterimol/B1: 2.76926	Sterimol/B2: 2.97082	Sterimol/B3: 6.05032
Sterimol/B4: 7.23858	Sterimol/L: 15.2348

Surface and Volume Properties
Accessible surface: 557.552	Positive charged surface: 265.103	Negative charged surface: 292.449	Volume: 311.625
Hydrophobic surface: 378.267	Hydrophilic surface: 179.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs00512329
CHEMBLOCK-ZINC01064263