MMsINC Database Search


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MMsINC code: MMs02288784

Type: Neutral
Formula: C₁₄H₁₂NS+

SMILES:

s1cc([n+]2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C14H12NS/c1-11-5-7-12(8-6-11)13-10-16-14-4-2-3-9-15(13)14/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8489 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -4.71741	SlogP: 3.46222	Reactive groups: 0

Topological Properties
Globularity: 0.0257319	Sterimol/B1: 2.48235	Sterimol/B2: 2.74832	Sterimol/B3: 3.54952
Sterimol/B4: 5.58735	Sterimol/L: 13.4675

Surface and Volume Properties
Accessible surface: 433.003	Positive charged surface: 224.223	Negative charged surface: 208.78	Volume: 224.875
Hydrophobic surface: 409.76	Hydrophilic surface: 23.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.