MMsINC Database Search


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MMsINC code: MMs00083252

Type: Neutral
Formula: C₁₅H₁₀OS

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1ccccc1

InChI:

InChI=1/C15H10OS/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4989 kcal/mol

Physical Properties
Molecular Weight: 238.31 g/mol	logS: -4.60359	SlogP: 4.0161	Reactive groups: 1

Topological Properties
Globularity: 0.0109838	Sterimol/B1: 2.49584	Sterimol/B2: 2.52787	Sterimol/B3: 3.09381
Sterimol/B4: 5.52655	Sterimol/L: 14.5301

Surface and Volume Properties
Accessible surface: 444.225	Positive charged surface: 218.533	Negative charged surface: 225.692	Volume: 227.125
Hydrophobic surface: 378.178	Hydrophilic surface: 66.047

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.