MMsINC Database Search


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MMsINC code: MMs02656971

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

S(c1ccccc1CO)c1ccc(OC)cc1

InChI:

InChI=1/C14H14O2S/c1-16-12-6-8-13(9-7-12)17-14-5-3-2-4-11(14)10-15/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3632 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -4.05154	SlogP: 3.6051	Reactive groups: 0

Topological Properties
Globularity: 0.0758614	Sterimol/B1: 2.98721	Sterimol/B2: 4.14708	Sterimol/B3: 4.37163
Sterimol/B4: 4.55825	Sterimol/L: 15.1239

Surface and Volume Properties
Accessible surface: 467.423	Positive charged surface: 301.049	Negative charged surface: 166.374	Volume: 239.125
Hydrophobic surface: 378.756	Hydrophilic surface: 88.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.