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ALFAAESAR-ZINC02168556

MMsINC code: MMs00022750

Type: Tautomer
Formula: C₁₀H₁₄S

SMILES:

Sc1ccccc1C(C)(C)C

InChI:

InChI=1/C10H14S/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1244 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.288 g/mol	logS: -4.10899	SlogP: 3.2728	Reactive groups: 0

Topological Properties
Globularity: 0.208932	Sterimol/B1: 2.15139	Sterimol/B2: 3.4344	Sterimol/B3: 3.78951
Sterimol/B4: 6.34824	Sterimol/L: 9.93308

Surface and Volume Properties
Accessible surface: 358.43	Positive charged surface: 202.611	Negative charged surface: 155.82	Volume: 178.125
Hydrophobic surface: 270.219	Hydrophilic surface: 88.211

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00022749
ALFAAESAR-ZINC02168556