MMsINC Database Search


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MMsINC code: MMs02301852

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(=O)(=O)(C(c1ccccc1)c1ccccc1)C(C)C

InChI:

InChI=1/C16H18O2S/c1-13(2)19(17,18)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9737 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -3.89193	SlogP: 3.6947	Reactive groups: 0

Topological Properties
Globularity: 0.296567	Sterimol/B1: 2.5472	Sterimol/B2: 3.06956	Sterimol/B3: 5.04812
Sterimol/B4: 7.76027	Sterimol/L: 12.8413

Surface and Volume Properties
Accessible surface: 480.124	Positive charged surface: 265.492	Negative charged surface: 214.632	Volume: 267.875
Hydrophobic surface: 401.215	Hydrophilic surface: 78.909

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.