MMsINC Database Search


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MMsINC code: MMs02792291

Type: Neutral
Formula: C₁₄H₁₂OS

SMILES:

SCc1cc(ccc1)-c1ccc(cc1)C=O

InChI:

InChI=1/C14H12OS/c15-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-16/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9691 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -4.77939	SlogP: 3.8623	Reactive groups: 1

Topological Properties
Globularity: 0.0163491	Sterimol/B1: 2.3553	Sterimol/B2: 2.51728	Sterimol/B3: 3.53268
Sterimol/B4: 6.22916	Sterimol/L: 13.831

Surface and Volume Properties
Accessible surface: 452.531	Positive charged surface: 229.83	Negative charged surface: 211.63	Volume: 226.5
Hydrophobic surface: 329.713	Hydrophilic surface: 122.818

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.