MMsINC Database Search


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MMsINC code: MMs03817131

Type: Neutral
Formula: C₁₆H₁₆OS

SMILES:

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

InChI:

InChI=1/C16H16OS/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h3-12,15H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.43 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -5.03451	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.15552	Sterimol/B1: 2.37956	Sterimol/B2: 3.0984	Sterimol/B3: 4.50023
Sterimol/B4: 8.26673	Sterimol/L: 13.1997

Surface and Volume Properties
Accessible surface: 485.826	Positive charged surface: 258.474	Negative charged surface: 227.352	Volume: 261.875
Hydrophobic surface: 420.017	Hydrophilic surface: 65.809

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