MMsINC Database Search


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MMsINC code: MMs00477693

Type: Neutral
Formula: C₁₃H₁₂OS

SMILES:

S(=O)(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H12OS/c14-15(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6599 kcal/mol

Physical Properties
Molecular Weight: 216.304 g/mol	logS: -3.44295	SlogP: 3.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0266549	Sterimol/B1: 2.79615	Sterimol/B2: 3.1937	Sterimol/B3: 3.62519
Sterimol/B4: 3.64008	Sterimol/L: 14.5159

Surface and Volume Properties
Accessible surface: 436.735	Positive charged surface: 240.782	Negative charged surface: 195.952	Volume: 213.875
Hydrophobic surface: 398.359	Hydrophilic surface: 38.376

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.