MMsINC Database Search


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MMsINC code: MMs00733407

Type: Neutral
Formula: C₁₄H₂₂OS

SMILES:

S(C(C)C)CCCOc1cc(C)c(cc1)C

InChI:

InChI=1/C14H22OS/c1-11(2)16-9-5-8-15-14-7-6-12(3)13(4)10-14/h6-7,10-11H,5,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6089 kcal/mol

Physical Properties
Molecular Weight: 238.395 g/mol	logS: -4.23117	SlogP: 4.21394	Reactive groups: 0

Topological Properties
Globularity: 0.0217248	Sterimol/B1: 2.609	Sterimol/B2: 2.67048	Sterimol/B3: 3.39931
Sterimol/B4: 5.34052	Sterimol/L: 17.3752

Surface and Volume Properties
Accessible surface: 528.715	Positive charged surface: 348.303	Negative charged surface: 180.413	Volume: 260.875
Hydrophobic surface: 452.449	Hydrophilic surface: 76.266

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.