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MMsINC code: MMs00278505

Type: Ionized
Formula: C₁₄H₁₅N₂O₃S₃-

SMILES:

s1cccc1SCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H16N2O3S3/c15-22(18,19)12-5-3-11(4-6-12)7-8-16-13(17)10-21-14-2-1-9-20-14/h1-6,9H,7-8,10H2,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4134 kcal/mol

Physical Properties
Molecular Weight: 355.483 g/mol	logS: -4.62423	SlogP: 2.17067	Reactive groups: 0

Topological Properties
Globularity: 0.0194885	Sterimol/B1: 3.00536	Sterimol/B2: 3.26689	Sterimol/B3: 3.45855
Sterimol/B4: 3.98448	Sterimol/L: 20.5697

Surface and Volume Properties
Accessible surface: 598.715	Positive charged surface: 273.524	Negative charged surface: 325.192	Volume: 304.75
Hydrophobic surface: 411.43	Hydrophilic surface: 187.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00278504
ASINEX-ZINC02817628