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MMsINC code: MMs01388157

Type: Ionized
Formula: C₁₃H₁₂N₃O₃S₂-

SMILES:

s1cccc1\C=C\C(=O)NNc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C13H13N3O3S2/c14-21(18,19)12-6-3-10(4-7-12)15-16-13(17)8-5-11-2-1-9-20-11/h1-9,15H,(H3,14,16,17,18,19)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0049 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -3.61565	SlogP: 1.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0204963	Sterimol/B1: 3.18265	Sterimol/B2: 3.36203	Sterimol/B3: 3.57973
Sterimol/B4: 4.9059	Sterimol/L: 18.6195

Surface and Volume Properties
Accessible surface: 547.381	Positive charged surface: 218.419	Negative charged surface: 328.963	Volume: 273.625
Hydrophobic surface: 370.09	Hydrophilic surface: 177.291

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs01388156
ENAMINE-ZINC03348779