MMsINC Database Search


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MMsINC code: MMs03722435

Type: Tautomer
Formula: C₁₄H₁₂N₂OS

SMILES:

s1cccc1-c1[n+]([O-])c(C)c([nH]1)-c1ccccc1

InChI:

InChI=1/C14H12N2OS/c1-10-13(11-6-3-2-4-7-11)15-14(16(10)17)12-8-5-9-18-12/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3211 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -5.33917	SlogP: 3.35202	Reactive groups: 0

Topological Properties
Globularity: 0.0455856	Sterimol/B1: 2.21837	Sterimol/B2: 2.52026	Sterimol/B3: 3.70053
Sterimol/B4: 6.77297	Sterimol/L: 14.8665

Surface and Volume Properties
Accessible surface: 470.257	Positive charged surface: 217.884	Negative charged surface: 252.373	Volume: 242.25
Hydrophobic surface: 406.287	Hydrophilic surface: 63.97

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

MMs03722434
PUBCHEM-ZINC06420588