MMsINC Database Search


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MMsINC code: MMs02319290

Type: Neutral
Formula: C₁₄H₂₀S

SMILES:

S(Cc1ccccc1)C1CCC(CC1)C

InChI:

InChI=1/C14H20S/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.294 kcal/mol

Physical Properties
Molecular Weight: 220.38 g/mol	logS: -4.33668	SlogP: 4.7649	Reactive groups: 0

Topological Properties
Globularity: 0.0746749	Sterimol/B1: 2.38449	Sterimol/B2: 2.67122	Sterimol/B3: 4.45362
Sterimol/B4: 4.74414	Sterimol/L: 14.5545

Surface and Volume Properties
Accessible surface: 470.397	Positive charged surface: 305.472	Negative charged surface: 164.925	Volume: 238.5
Hydrophobic surface: 422.111	Hydrophilic surface: 48.286

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