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ALFAAESAR-ZINC02168557

MMsINC code: MMs00022751

Type: Neutral
Formula: C₉H₁₁S-

SMILES:

[S-]c1ccc(cc1)C(C)C

InChI:

InChI=1/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8513 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.253 g/mol	logS: -4.04102	SlogP: 2.7158	Reactive groups: 0

Topological Properties
Globularity: 0.189286	Sterimol/B1: 2.38749	Sterimol/B2: 3.679	Sterimol/B3: 3.91089
Sterimol/B4: 4.91082	Sterimol/L: 11.6205

Surface and Volume Properties
Accessible surface: 356.473	Positive charged surface: 180.77	Negative charged surface: 175.703	Volume: 164.25
Hydrophobic surface: 245.21	Hydrophilic surface: 111.263

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

MMs00022752
ALFAAESAR-ZINC02168557