MMsINC Database Search


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MMsINC code: MMs03101787

Type: Neutral
Formula: C₁₈H₂₇O₂S+

SMILES:

[S+](CCOC(=O)C(C1CCCCC1)c1ccccc1)(C)C

InChI:

InChI=1/C18H27O2S/c1-21(2)14-13-20-18(19)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7845 kcal/mol

Physical Properties
Molecular Weight: 307.478 g/mol	logS: -5.36541	SlogP: 3.7716	Reactive groups: 0

Topological Properties
Globularity: 0.075544	Sterimol/B1: 3.34841	Sterimol/B2: 3.58968	Sterimol/B3: 4.32354
Sterimol/B4: 8.07358	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 592.586	Positive charged surface: 423.114	Negative charged surface: 169.472	Volume: 322.375
Hydrophobic surface: 506.241	Hydrophilic surface: 86.345

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