MMsINC Database Search


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MMsINC code: MMs03027579

Type: Ionized
Formula: C₁₀H₁₆NS+

SMILES:

S(Cc1ccccc1)CC([NH3+])C

InChI:

InChI=1/C10H15NS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5773 kcal/mol

Physical Properties
Molecular Weight: 182.311 g/mol	logS: -2.3445	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0733294	Sterimol/B1: 2.96631	Sterimol/B2: 3.23926	Sterimol/B3: 3.3626
Sterimol/B4: 4.05126	Sterimol/L: 14.1491

Surface and Volume Properties
Accessible surface: 423.172	Positive charged surface: 291.273	Negative charged surface: 131.898	Volume: 198
Hydrophobic surface: 317.269	Hydrophilic surface: 105.903

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

Parent related molecule:

MMs03027578
PUBCHEM-ZINC03631185