MMsINC Database Search


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MMsINC code: MMs02688782

Type: Neutral
Formula: C₁₇H₁₈O₂S₂

SMILES:

S(=O)(=O)(C(Sc1ccc(cc1)C)C=C)c1ccc(cc1)C

InChI:

InChI=1/C17H18O2S2/c1-4-17(20-15-9-5-13(2)6-10-15)21(18,19)16-11-7-14(3)8-12-16/h4-12,17H,1H2,2-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8649 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -5.66611	SlogP: 4.38154	Reactive groups: 0

Topological Properties
Globularity: 0.132204	Sterimol/B1: 2.5933	Sterimol/B2: 3.14414	Sterimol/B3: 4.84425
Sterimol/B4: 7.77554	Sterimol/L: 15.1056

Surface and Volume Properties
Accessible surface: 557.386	Positive charged surface: 286.416	Negative charged surface: 270.97	Volume: 305
Hydrophobic surface: 451.9	Hydrophilic surface: 105.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.