MMsINC Database Search


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MMsINC code: MMs03051433

Type: Neutral
Formula: C₁₀H₁₅NS

SMILES:

S(CC)c1ccc(cc1)C(N)C

InChI:

InChI=1/C10H15NS/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8917 kcal/mol

Physical Properties
Molecular Weight: 181.303 g/mol	logS: -2.72562	SlogP: 2.9138	Reactive groups: 0

Topological Properties
Globularity: 0.0662353	Sterimol/B1: 3.00287	Sterimol/B2: 3.1173	Sterimol/B3: 3.50461
Sterimol/B4: 4.69925	Sterimol/L: 13.2203

Surface and Volume Properties
Accessible surface: 404.861	Positive charged surface: 258.613	Negative charged surface: 146.249	Volume: 193.375
Hydrophobic surface: 270.752	Hydrophilic surface: 134.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs03051434
PUBCHEM-ZINC03705656