MMsINC Database Search


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MMsINC code: MMs00105201

Type: Neutral
Formula: C₂₁H₁₈O₂S

SMILES:

s1cccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C21H18O2S/c22-19(16-8-3-1-4-9-16)14-18(21-12-7-13-24-21)15-20(23)17-10-5-2-6-11-17/h1-13,18H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4762 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -5.06348	SlogP: 5.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0546451	Sterimol/B1: 3.10697	Sterimol/B2: 3.13555	Sterimol/B3: 4.11526
Sterimol/B4: 7.79848	Sterimol/L: 17.5861

Surface and Volume Properties
Accessible surface: 593.43	Positive charged surface: 312.253	Negative charged surface: 281.178	Volume: 328.75
Hydrophobic surface: 556.769	Hydrophilic surface: 36.661

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.