MMsINC Database Search


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MMsINC code: MMs02452319

Type: Neutral
Formula: C₁₆H₁₇OS+

SMILES:

[S+](C)(C)c1ccccc1\C=C/c1ccccc1O

InChI:

InChI=1/C16H16OS/c1-18(2)16-10-6-4-8-14(16)12-11-13-7-3-5-9-15(13)17/h3-12H,1-2H3/p+1/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8992 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.16123	SlogP: 3.7994	Reactive groups: 0

Topological Properties
Globularity: 0.191091	Sterimol/B1: 2.44487	Sterimol/B2: 3.00132	Sterimol/B3: 5.02217
Sterimol/B4: 6.39588	Sterimol/L: 13.5085

Surface and Volume Properties
Accessible surface: 470.215	Positive charged surface: 293.649	Negative charged surface: 176.566	Volume: 263
Hydrophobic surface: 373.368	Hydrophilic surface: 96.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.