MMsINC Database Search


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MMsINC code: MMs02365828

Type: Neutral
Formula: C₁₇H₂₀O₂S

SMILES:

S(=O)(=O)(C(c1ccccc1)c1ccccc1)CCCC

InChI:

InChI=1/C17H20O2S/c1-2-3-14-20(18,19)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7861 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -4.28171	SlogP: 4.0864	Reactive groups: 0

Topological Properties
Globularity: 0.151073	Sterimol/B1: 3.29591	Sterimol/B2: 3.62918	Sterimol/B3: 4.14144
Sterimol/B4: 7.42382	Sterimol/L: 15.1995

Surface and Volume Properties
Accessible surface: 534.731	Positive charged surface: 312.367	Negative charged surface: 222.364	Volume: 287.5
Hydrophobic surface: 465.832	Hydrophilic surface: 68.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.