MMsINC Database Search


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MMsINC code: MMs01335182

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

s1cccc1COC(=O)CC1CCCC1

InChI:

InChI=1/C12H16O2S/c13-12(8-10-4-1-2-5-10)14-9-11-6-3-7-15-11/h3,6-7,10H,1-2,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8699 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.74125	SlogP: 3.638	Reactive groups: 1

Topological Properties
Globularity: 0.0559936	Sterimol/B1: 2.2985	Sterimol/B2: 3.15215	Sterimol/B3: 3.66535
Sterimol/B4: 4.32049	Sterimol/L: 15.4802

Surface and Volume Properties
Accessible surface: 466.206	Positive charged surface: 293.241	Negative charged surface: 172.966	Volume: 222.125
Hydrophobic surface: 428.226	Hydrophilic surface: 37.98

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.