MMsINC Database Search


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MMsINC code: MMs03420144

Type: Neutral
Formula: C₁₄H₂₀O₂S

SMILES:

s1cc(cc1)C(C(OCC)=O)C1CCCCC1

InChI:

InChI=1/C14H20O2S/c1-2-16-14(15)13(12-8-9-17-10-12)11-6-4-3-5-7-11/h8-11,13H,2-7H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2397 kcal/mol

Physical Properties
Molecular Weight: 252.378 g/mol	logS: -4.48487	SlogP: 3.9751	Reactive groups: 0

Topological Properties
Globularity: 0.105341	Sterimol/B1: 3.00235	Sterimol/B2: 3.22198	Sterimol/B3: 4.09016
Sterimol/B4: 7.47942	Sterimol/L: 13.482

Surface and Volume Properties
Accessible surface: 489.559	Positive charged surface: 321.566	Negative charged surface: 167.993	Volume: 253.125
Hydrophobic surface: 446.235	Hydrophilic surface: 43.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.