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MMsINC code: MMs01710973

Type: Ionized
Formula: C₁₄H₁₄NO₄S₂-

SMILES:

s1cccc1S(=O)(=O)N(Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C14H15NO4S2/c16-13(17)8-9-15(11-12-5-2-1-3-6-12)21(18,19)14-7-4-10-20-14/h1-7,10H,8-9,11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0172 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -3.16956	SlogP: 1.3454	Reactive groups: 0

Topological Properties
Globularity: 0.267261	Sterimol/B1: 2.27378	Sterimol/B2: 3.52049	Sterimol/B3: 5.12945
Sterimol/B4: 7.11647	Sterimol/L: 13.0674

Surface and Volume Properties
Accessible surface: 497.331	Positive charged surface: 233.606	Negative charged surface: 263.725	Volume: 280.75
Hydrophobic surface: 340.06	Hydrophilic surface: 157.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01710972
ENAMINE-ZINC06882333