MMsINC Database Search


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MMsINC code: MMs00433782

Type: Neutral
Formula: C₁₅H₂₀S

SMILES:

S1C2C(CCC1c1ccccc1)CCCC2

InChI:

InChI=1/C15H20S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.057 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -4.2484	SlogP: 4.909	Reactive groups: 0

Topological Properties
Globularity: 0.0951969	Sterimol/B1: 3.56243	Sterimol/B2: 3.57455	Sterimol/B3: 3.61782
Sterimol/B4: 3.64093	Sterimol/L: 14.1339

Surface and Volume Properties
Accessible surface: 448.818	Positive charged surface: 293.486	Negative charged surface: 155.332	Volume: 242.75
Hydrophobic surface: 420.39	Hydrophilic surface: 28.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.