MMsINC Database Search


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MMsINC code: MMs00614591

Type: Neutral
Formula: C₁₅H₁₂OS

SMILES:

S(\C=C\C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12OS/c16-15(13-7-3-1-4-8-13)11-12-17-14-9-5-2-6-10-14/h1-12H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8177 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -4.7781	SlogP: 4.1753	Reactive groups: 1

Topological Properties
Globularity: 0.0461883	Sterimol/B1: 3.62353	Sterimol/B2: 3.67059	Sterimol/B3: 3.71545
Sterimol/B4: 4.02088	Sterimol/L: 16.4525

Surface and Volume Properties
Accessible surface: 487.089	Positive charged surface: 229.691	Negative charged surface: 257.398	Volume: 240.25
Hydrophobic surface: 417.532	Hydrophilic surface: 69.557

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.