MMsINC Database Search


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MMsINC code: MMs03828670

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

s1cc(c2c1cccc2)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H12O2S/c1-18-16(17)12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(14)15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.906 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.69342	SlogP: 4.3549	Reactive groups: 0

Topological Properties
Globularity: 0.0326666	Sterimol/B1: 2.72933	Sterimol/B2: 3.00684	Sterimol/B3: 3.44183
Sterimol/B4: 5.79466	Sterimol/L: 15.4948

Surface and Volume Properties
Accessible surface: 486.894	Positive charged surface: 267.162	Negative charged surface: 215.636	Volume: 253.375
Hydrophobic surface: 445.409	Hydrophilic surface: 41.485

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.