MMsINC Database Search


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MMsINC code: MMs02229051

Type: Neutral
Formula: C₁₃H₁₂O₂S₂

SMILES:

s1cccc1/C(=C/S(=O)(=O)C)/c1ccccc1

InChI:

InChI=1/C13H12O2S2/c1-17(14,15)10-12(13-8-5-9-16-13)11-6-3-2-4-7-11/h2-10H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9558 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -3.32634	SlogP: 2.99919	Reactive groups: 0

Topological Properties
Globularity: 0.194406	Sterimol/B1: 2.3842	Sterimol/B2: 3.53793	Sterimol/B3: 4.20135
Sterimol/B4: 7.47964	Sterimol/L: 11.5013

Surface and Volume Properties
Accessible surface: 452.658	Positive charged surface: 215.136	Negative charged surface: 237.522	Volume: 239.5
Hydrophobic surface: 395.072	Hydrophilic surface: 57.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.