MMsINC Database Search


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MMsINC code: MMs02365860

Type: Neutral
Formula: C₁₇H₁₂OS

SMILES:

s1c(ccc1C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H12OS/c18-17(14-9-5-2-6-10-14)16-12-11-15(19-16)13-7-3-1-4-8-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1543 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -5.65954	SlogP: 4.6461	Reactive groups: 0

Topological Properties
Globularity: 0.0127012	Sterimol/B1: 2.41189	Sterimol/B2: 2.88197	Sterimol/B3: 3.28222
Sterimol/B4: 6.28972	Sterimol/L: 15.5075

Surface and Volume Properties
Accessible surface: 488.64	Positive charged surface: 228.999	Negative charged surface: 259.641	Volume: 258.25
Hydrophobic surface: 453.065	Hydrophilic surface: 35.575

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.