MMsINC Database Search


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MMsINC code: MMs03420973

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(Cc1ccccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H16O2S/c1-2-18-16(17)14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0062 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.88312	SlogP: 4.422	Reactive groups: 0

Topological Properties
Globularity: 0.0375545	Sterimol/B1: 1.98835	Sterimol/B2: 3.61685	Sterimol/B3: 3.61882
Sterimol/B4: 6.66998	Sterimol/L: 18.4316

Surface and Volume Properties
Accessible surface: 539.143	Positive charged surface: 311.621	Negative charged surface: 227.523	Volume: 272.625
Hydrophobic surface: 442.316	Hydrophilic surface: 96.827

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