MMsINC Database Search


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MMsINC code: MMs03217836

Type: Ionized
Formula: C₁₃H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc(NCc2ccccc2)ccc1

InChI:

InChI=1/C13H13NO3S/c15-18(16,17)13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6884 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.07083	SlogP: 2.4692	Reactive groups: 0

Topological Properties
Globularity: 0.0729946	Sterimol/B1: 3.51996	Sterimol/B2: 3.61563	Sterimol/B3: 3.98755
Sterimol/B4: 5.1496	Sterimol/L: 15.1163

Surface and Volume Properties
Accessible surface: 476.922	Positive charged surface: 217.668	Negative charged surface: 259.254	Volume: 234.375
Hydrophobic surface: 347.072	Hydrophilic surface: 129.85

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

search links for this molecule:

Parent related molecule:

MMs03217835
PUBCHEM-ZINC05162353