MMsINC Database Search


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MMsINC code: MMs03371040

Type: Neutral
Formula: C₁₄H₁₅NS

SMILES:

SCc1ccccc1-c1ccc(cc1)CN

InChI:

InChI=1/C14H15NS/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8,16H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4315 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -4.4382	SlogP: 3.7749	Reactive groups: 1

Topological Properties
Globularity: 0.0834619	Sterimol/B1: 3.09469	Sterimol/B2: 3.5758	Sterimol/B3: 4.08638
Sterimol/B4: 5.87112	Sterimol/L: 13.9736

Surface and Volume Properties
Accessible surface: 458.996	Positive charged surface: 287.45	Negative charged surface: 168.489	Volume: 235.75
Hydrophobic surface: 337.178	Hydrophilic surface: 121.818

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

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Ions/Tautomers related molecules

MMs03371041
PUBCHEM-ZINC05751736