MMsINC Database Search


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MMsINC code: MMs00211791

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C16H19N2O4S2/c1-11-8-12(2)16(13(3)9-11)24(21,22)18-10-14-4-6-15(7-5-14)23(17,19)20/h4-9,18H,10H2,1-3H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1886 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -4.03662	SlogP: 2.32836	Reactive groups: 0

Topological Properties
Globularity: 0.181313	Sterimol/B1: 2.07243	Sterimol/B2: 3.52141	Sterimol/B3: 5.24029
Sterimol/B4: 8.41391	Sterimol/L: 14.0211

Surface and Volume Properties
Accessible surface: 568.823	Positive charged surface: 279.982	Negative charged surface: 288.84	Volume: 323.25
Hydrophobic surface: 389.089	Hydrophilic surface: 179.734

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:

MMs00211790
ASINEX-ZINC00898108