MMsINC Database Search


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MMsINC code: MMs01328258

Type: Neutral
Formula: C₁₉H₁₂OS

SMILES:

s1cc(cc1)C=C1c2c(cccc2)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.468 kcal/mol

Physical Properties
Molecular Weight: 288.37 g/mol	logS: -5.49071	SlogP: 4.69869	Reactive groups: 0

Topological Properties
Globularity: 0.0695117	Sterimol/B1: 2.87877	Sterimol/B2: 3.23569	Sterimol/B3: 3.5943
Sterimol/B4: 7.32352	Sterimol/L: 13.4933

Surface and Volume Properties
Accessible surface: 481.427	Positive charged surface: 226.265	Negative charged surface: 255.162	Volume: 274.25
Hydrophobic surface: 445.265	Hydrophilic surface: 36.162

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.