MMsINC Database Search


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MMsINC code: MMs02314808

Type: Neutral
Formula: C₁₃H₁₂O₂S

SMILES:

S(=O)(=O)(c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C13H12O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6041 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -3.82335	SlogP: 2.82782	Reactive groups: 0

Topological Properties
Globularity: 0.134849	Sterimol/B1: 2.53215	Sterimol/B2: 2.79584	Sterimol/B3: 4.8071
Sterimol/B4: 5.9494	Sterimol/L: 12.1964

Surface and Volume Properties
Accessible surface: 436.63	Positive charged surface: 209.428	Negative charged surface: 227.203	Volume: 219
Hydrophobic surface: 378.67	Hydrophilic surface: 57.96

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.