MMsINC Database Search


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MMsINC code: MMs03853138

Type: Neutral
Formula: C₁₇H₁₈OS

SMILES:

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

InChI:

InChI=1/C17H18OS/c1-2-9-16(19-15-12-7-4-8-13-15)17(18)14-10-5-3-6-11-14/h3-8,10-13,16H,2,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2167 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -5.54973	SlogP: 4.8303	Reactive groups: 0

Topological Properties
Globularity: 0.153155	Sterimol/B1: 2.34852	Sterimol/B2: 3.36299	Sterimol/B3: 4.24678
Sterimol/B4: 9.89768	Sterimol/L: 12.5761

Surface and Volume Properties
Accessible surface: 518.38	Positive charged surface: 285.691	Negative charged surface: 232.689	Volume: 278
Hydrophobic surface: 451.691	Hydrophilic surface: 66.689

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.