MMsINC Database Search


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MMsINC code: MMs02225876

Type: Neutral
Formula: C₁₇H₁₆O₂S

SMILES:

S(C(=O)C1(OC1c1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C17H16O2S/c1-2-17(15(19-17)13-9-5-3-6-10-13)16(18)20-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5018 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -5.38195	SlogP: 4.3211	Reactive groups: 1

Topological Properties
Globularity: 0.0912415	Sterimol/B1: 2.38086	Sterimol/B2: 3.61406	Sterimol/B3: 3.85889
Sterimol/B4: 6.05371	Sterimol/L: 16.2716

Surface and Volume Properties
Accessible surface: 516.515	Positive charged surface: 284.993	Negative charged surface: 231.522	Volume: 277.875
Hydrophobic surface: 441.486	Hydrophilic surface: 75.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.