MMsINC Database Search


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MMsINC code: MMs02791460

Type: Neutral
Formula: C₁₄H₁₂OS

SMILES:

SCc1cc(ccc1)-c1ccccc1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9162 kcal/mol

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

Topological Properties
Globularity: 0.104329	Sterimol/B1: 3.13143	Sterimol/B2: 3.215	Sterimol/B3: 4.03601
Sterimol/B4: 5.47503	Sterimol/L: 12.7869

Surface and Volume Properties
Accessible surface: 445.743	Positive charged surface: 237.362	Negative charged surface: 204.197	Volume: 225.375
Hydrophobic surface: 331.151	Hydrophilic surface: 114.592

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.