MMsINC Database Search


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MMsINC code: MMs00855011

Type: Neutral
Formula: C₁₅H₁₂O₄S

SMILES:

S1c2c(OC1=O)c(cc(O)c2)-c1ccc(OCC)cc1

InChI:

InChI=1/C15H12O4S/c1-2-18-11-5-3-9(4-6-11)12-7-10(16)8-13-14(12)19-15(17)20-13/h3-8,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9892 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -5.21529	SlogP: 4.0624	Reactive groups: 0

Topological Properties
Globularity: 0.0370528	Sterimol/B1: 2.79712	Sterimol/B2: 3.12236	Sterimol/B3: 4.2149
Sterimol/B4: 6.11311	Sterimol/L: 15.2476

Surface and Volume Properties
Accessible surface: 505.222	Positive charged surface: 273.817	Negative charged surface: 226.718	Volume: 256
Hydrophobic surface: 309.213	Hydrophilic surface: 196.009

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.