MMsINC Database Search


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MMsINC code: MMs00057452

Type: Neutral
Formula: C₁₃H₁₀OS

SMILES:

s1cc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C13H10OS/c14-13(12-4-2-1-3-5-12)7-6-11-8-9-15-10-11/h1-10H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3964 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -3.61726	SlogP: 3.6442	Reactive groups: 1

Topological Properties
Globularity: 4.2843e-07	Sterimol/B1: 2.18493	Sterimol/B2: 2.18507	Sterimol/B3: 3.39914
Sterimol/B4: 4.78937	Sterimol/L: 14.7188

Surface and Volume Properties
Accessible surface: 436.233	Positive charged surface: 172.722	Negative charged surface: 263.511	Volume: 211
Hydrophobic surface: 401.035	Hydrophilic surface: 35.198

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.