MMsINC Database Search


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MMsINC code: MMs03337285

Type: Neutral
Formula: C₁₀H₁₂OS

SMILES:

S(C(=O)Cc1ccccc1)CC

InChI:

InChI=1/C10H12OS/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7613 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -3.12631	SlogP: 2.50877	Reactive groups: 1

Topological Properties
Globularity: 0.0838982	Sterimol/B1: 2.56541	Sterimol/B2: 3.61968	Sterimol/B3: 3.62107
Sterimol/B4: 3.80402	Sterimol/L: 13.297

Surface and Volume Properties
Accessible surface: 395.504	Positive charged surface: 241.304	Negative charged surface: 154.2	Volume: 182.625
Hydrophobic surface: 316.299	Hydrophilic surface: 79.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.