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MMsINC code: MMs00856993

Type: Ionized
Formula: C₁₅H₁₇N₂O₄S₂-

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N2O4S2/c1-12-2-6-15(7-3-12)23(20,21)17-11-10-13-4-8-14(9-5-13)22(16,18)19/h2-9,17H,10-11H2,1H3,(H-,16,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0955 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -3.77715	SlogP: 1.48759	Reactive groups: 0

Topological Properties
Globularity: 0.0911012	Sterimol/B1: 2.24205	Sterimol/B2: 3.56265	Sterimol/B3: 3.80384
Sterimol/B4: 8.28983	Sterimol/L: 16.5849

Surface and Volume Properties
Accessible surface: 588.43	Positive charged surface: 274.672	Negative charged surface: 313.758	Volume: 307
Hydrophobic surface: 396.511	Hydrophilic surface: 191.919

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

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Parent related molecule:

MMs00856992
CHEMDIV-ZINC00680538