MMsINC Database Search


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MMsINC code: MMs02099813

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

s1c2ncccc2c(OCc2ccc(OC)cc2)c1C(OC)=O

InChI:

InChI=1/C17H15NO4S/c1-20-12-7-5-11(6-8-12)10-22-14-13-4-3-9-18-16(13)23-15(14)17(19)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9606 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.79498	SlogP: 3.9369	Reactive groups: 0

Topological Properties
Globularity: 0.0219218	Sterimol/B1: 2.27507	Sterimol/B2: 3.37326	Sterimol/B3: 5.31768
Sterimol/B4: 7.63389	Sterimol/L: 16.4363

Surface and Volume Properties
Accessible surface: 566.266	Positive charged surface: 371.271	Negative charged surface: 189.764	Volume: 300.625
Hydrophobic surface: 496.64	Hydrophilic surface: 69.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.