MMsINC Database Search


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MMsINC code: MMs03210194

Type: Neutral
Formula: C₁₀H₁₅NS

SMILES:

SC(CNc1ccccc1)(C)C

InChI:

InChI=1/C10H15NS/c1-10(2,12)8-11-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4706 kcal/mol

Physical Properties
Molecular Weight: 181.303 g/mol	logS: -2.82422	SlogP: 2.8069	Reactive groups: 1

Topological Properties
Globularity: 0.0950962	Sterimol/B1: 2.42369	Sterimol/B2: 2.67746	Sterimol/B3: 4.95811
Sterimol/B4: 4.96282	Sterimol/L: 12.5157

Surface and Volume Properties
Accessible surface: 400.776	Positive charged surface: 234.4	Negative charged surface: 166.376	Volume: 193.375
Hydrophobic surface: 316.436	Hydrophilic surface: 84.34

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.