MMsINC Database Search


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MMsINC code: MMs02224431

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S1Cc2c(ccc(OC)c2)C(O)C1c1ccccc1

InChI:

InChI=1/C16H16O2S/c1-18-13-7-8-14-12(9-13)10-19-16(15(14)17)11-5-3-2-4-6-11/h2-9,15-17H,10H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6486 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.08846	SlogP: 4.1741	Reactive groups: 0

Topological Properties
Globularity: 0.0648245	Sterimol/B1: 3.00587	Sterimol/B2: 3.6442	Sterimol/B3: 3.79404
Sterimol/B4: 5.27074	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 498.143	Positive charged surface: 303.941	Negative charged surface: 194.202	Volume: 261.625
Hydrophobic surface: 414.207	Hydrophilic surface: 83.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.