MMsINC Database Search


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MMsINC code: MMs01335115

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

s1cccc1COC(=O)C1CCCCC1

InChI:

InChI=1/C12H16O2S/c13-12(10-5-2-1-3-6-10)14-9-11-7-4-8-15-11/h4,7-8,10H,1-3,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2755 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.4278	SlogP: 3.638	Reactive groups: 0

Topological Properties
Globularity: 0.0651326	Sterimol/B1: 2.98939	Sterimol/B2: 3.18582	Sterimol/B3: 3.89168
Sterimol/B4: 4.86536	Sterimol/L: 14.2538

Surface and Volume Properties
Accessible surface: 457.281	Positive charged surface: 286.882	Negative charged surface: 170.399	Volume: 220.875
Hydrophobic surface: 419.538	Hydrophilic surface: 37.743

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.