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MMsINC code: MMs02784350

Type: Ionized
Formula: C₁₇H₂₁N₂O₄S₂-

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H21N2O4S2/c1-12-10-13(2)17(14(3)11-12)25(22,23)19-9-8-15-4-6-16(7-5-15)24(18,20)21/h4-7,10-11,19H,8-9H2,1-3H3,(H-,18,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6194 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -4.09809	SlogP: 2.10443	Reactive groups: 0

Topological Properties
Globularity: 0.16416	Sterimol/B1: 2.0523	Sterimol/B2: 3.64762	Sterimol/B3: 5.53294
Sterimol/B4: 8.33088	Sterimol/L: 16.3532

Surface and Volume Properties
Accessible surface: 618.253	Positive charged surface: 302.223	Negative charged surface: 316.031	Volume: 342.5
Hydrophobic surface: 445.002	Hydrophilic surface: 173.251

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:

MMs02784349
PUBCHEM-ZINC01183450