MMsINC Database Search


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MMsINC code: MMs03283709

Type: Neutral
Formula: C₁₄H₁₀OS

SMILES:

S1c2c(cccc2)C(=O)C1c1ccccc1

InChI:

InChI=1/C14H10OS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9,14H/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9002 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -4.62793	SlogP: 3.8118	Reactive groups: 0

Topological Properties
Globularity: 0.115049	Sterimol/B1: 3.12558	Sterimol/B2: 3.40923	Sterimol/B3: 4.42442
Sterimol/B4: 4.72014	Sterimol/L: 13.1241

Surface and Volume Properties
Accessible surface: 425.354	Positive charged surface: 201.843	Negative charged surface: 223.511	Volume: 216.375
Hydrophobic surface: 352.207	Hydrophilic surface: 73.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.