MMsINC Database Search


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MMsINC code: MMs03379136

Type: Neutral
Formula: C₁₇H₁₈O₂S₂

SMILES:

s1cccc1C(=CC1C(C)(C)C1C(OC)=O)c1sccc1

InChI:

InChI=1/C17H18O2S2/c1-17(2)12(15(17)16(18)19-3)10-11(13-6-4-8-20-13)14-7-5-9-21-14/h4-10,12,15H,1-3H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3931 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -4.55727	SlogP: 4.50379	Reactive groups: 0

Topological Properties
Globularity: 0.154101	Sterimol/B1: 2.18123	Sterimol/B2: 4.95727	Sterimol/B3: 5.59446
Sterimol/B4: 6.55458	Sterimol/L: 12.5853

Surface and Volume Properties
Accessible surface: 556.455	Positive charged surface: 307.08	Negative charged surface: 249.375	Volume: 307.5
Hydrophobic surface: 523.646	Hydrophilic surface: 32.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.