MMsINC Database Search


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MMsINC code: MMs02225873

Type: Neutral
Formula: C₁₇H₁₆O₂S

SMILES:

S(C(=O)C1(OC1c1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C17H16O2S/c1-2-17(15(19-17)13-9-5-3-6-10-13)16(18)20-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8566 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -5.38195	SlogP: 4.3211	Reactive groups: 1

Topological Properties
Globularity: 0.0985691	Sterimol/B1: 2.24319	Sterimol/B2: 3.28506	Sterimol/B3: 4.40579
Sterimol/B4: 6.05657	Sterimol/L: 16.1592

Surface and Volume Properties
Accessible surface: 521.367	Positive charged surface: 285.491	Negative charged surface: 235.876	Volume: 278.25
Hydrophobic surface: 442.266	Hydrophilic surface: 79.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.