MMsINC Database Search


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MMsINC code: MMs00837238

Type: Neutral
Formula: C₁₉H₁₂OS

SMILES:

s1cccc1C=C1c2c(cccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H12OS/c20-19-16-9-3-1-7-14(16)18(12-13-6-5-11-21-13)15-8-2-4-10-17(15)19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.395 kcal/mol

Physical Properties
Molecular Weight: 288.37 g/mol	logS: -5.64363	SlogP: 4.69869	Reactive groups: 0

Topological Properties
Globularity: 0.0413818	Sterimol/B1: 2.62575	Sterimol/B2: 3.58192	Sterimol/B3: 4.08549
Sterimol/B4: 6.92281	Sterimol/L: 13.6107

Surface and Volume Properties
Accessible surface: 473.391	Positive charged surface: 233.786	Negative charged surface: 239.605	Volume: 270.625
Hydrophobic surface: 437.479	Hydrophilic surface: 35.912

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.