MMsINC Database Search


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MMsINC code: MMs02435514

Type: Neutral
Formula: C₁₇H₁₆O₂S

SMILES:

S1(=O)(=O)CCCC1=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2S/c18-20(19)13-7-12-16(20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7824 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -4.051	SlogP: 3.47189	Reactive groups: 0

Topological Properties
Globularity: 0.229374	Sterimol/B1: 2.77945	Sterimol/B2: 3.34783	Sterimol/B3: 3.76681
Sterimol/B4: 8.09346	Sterimol/L: 12.1561

Surface and Volume Properties
Accessible surface: 499.011	Positive charged surface: 278.436	Negative charged surface: 220.575	Volume: 272.5
Hydrophobic surface: 446.642	Hydrophilic surface: 52.369

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.