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MMsINC code: MMs01697862

Type: Ionized
Formula: C₁₅H₁₅N₂O₅S₂-

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C15H16N2O5S2/c1-23(19,20)13-8-4-12(5-9-13)15(18)17-10-11-2-6-14(7-3-11)24(16,21)22/h2-9H,10H2,1H3,(H3,16,17,18,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1108 kcal/mol

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -3.6906	SlogP: 1.2581	Reactive groups: 0

Topological Properties
Globularity: 0.0503118	Sterimol/B1: 3.14016	Sterimol/B2: 3.64587	Sterimol/B3: 4.34978
Sterimol/B4: 6.04853	Sterimol/L: 18.725

Surface and Volume Properties
Accessible surface: 599.555	Positive charged surface: 265.701	Negative charged surface: 333.854	Volume: 306.25
Hydrophobic surface: 377.709	Hydrophilic surface: 221.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01697861
ENAMINE-ZINC06787974