MMsINC Database Search


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MMsINC code: MMs02111065

Type: Neutral
Formula: C₁₅H₁₅NS

SMILES:

S(C\C=C\c1ccccc1)c1ccccc1N

InChI:

InChI=1/C15H15NS/c16-14-10-4-5-11-15(14)17-12-6-9-13-7-2-1-3-8-13/h1-11H,12,16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1647 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -4.40088	SlogP: 4.0743	Reactive groups: 0

Topological Properties
Globularity: 0.0400516	Sterimol/B1: 3.10417	Sterimol/B2: 3.13111	Sterimol/B3: 3.85936
Sterimol/B4: 4.54987	Sterimol/L: 16.6393

Surface and Volume Properties
Accessible surface: 498.131	Positive charged surface: 275.343	Negative charged surface: 222.788	Volume: 250.75
Hydrophobic surface: 403.39	Hydrophilic surface: 94.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.