MMsINC Database Search


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MMsINC code: MMs00082532

Type: Ionized
Formula: C₁₂H₁₃N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C12H13N2O2S/c1-9-3-4-10(2)14(9)11-5-7-12(8-6-11)17(13,15)16/h3-8H,1-2H3,(H-,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1568 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.42375	SlogP: 2.06574	Reactive groups: 0

Topological Properties
Globularity: 0.0824183	Sterimol/B1: 2.06176	Sterimol/B2: 3.04061	Sterimol/B3: 3.45019
Sterimol/B4: 7.096	Sterimol/L: 13.1368

Surface and Volume Properties
Accessible surface: 453.069	Positive charged surface: 213.264	Negative charged surface: 239.805	Volume: 231
Hydrophobic surface: 337.546	Hydrophilic surface: 115.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00082531
ASINEX-ZINC00147869