MMsINC Database Search


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MMsINC code: MMs00803168

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

s1cccc1COc1ccc(cc1OC)CO

InChI:

InChI=1/C13H14O3S/c1-15-13-7-10(8-14)4-5-12(13)16-9-11-3-2-6-17-11/h2-7,14H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3187 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -2.83123	SlogP: 3.3608	Reactive groups: 0

Topological Properties
Globularity: 0.0454491	Sterimol/B1: 2.45949	Sterimol/B2: 3.31065	Sterimol/B3: 3.92038
Sterimol/B4: 7.43596	Sterimol/L: 15.358

Surface and Volume Properties
Accessible surface: 494.733	Positive charged surface: 306.835	Negative charged surface: 187.898	Volume: 236.25
Hydrophobic surface: 413.61	Hydrophilic surface: 81.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.