MMsINC Database Search


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MMsINC code: MMs01222720

Type: Neutral
Formula: C₁₄H₁₂OS

SMILES:

S(CC(=O)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5233 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -4.50553	SlogP: 3.6616	Reactive groups: 0

Topological Properties
Globularity: 0.00393869	Sterimol/B1: 2.37366	Sterimol/B2: 2.37643	Sterimol/B3: 3.24557
Sterimol/B4: 5.12481	Sterimol/L: 15.0629

Surface and Volume Properties
Accessible surface: 455.742	Positive charged surface: 222.526	Negative charged surface: 233.216	Volume: 227.75
Hydrophobic surface: 389.207	Hydrophilic surface: 66.535

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.