MMsINC Database Search


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MMsINC code: MMs01264526

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(C)c1ncccc1C(OCc1oc(C)c(c1)C(OC)=O)=O

InChI:

InChI=1/C15H15NO5S/c1-9-12(14(17)19-2)7-10(21-9)8-20-15(18)11-5-4-6-16-13(11)22-3/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7493 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -4.05572	SlogP: 3.11492	Reactive groups: 0

Topological Properties
Globularity: 0.0926539	Sterimol/B1: 2.39486	Sterimol/B2: 2.39738	Sterimol/B3: 5.98199
Sterimol/B4: 6.04255	Sterimol/L: 17.2506

Surface and Volume Properties
Accessible surface: 585.28	Positive charged surface: 383.216	Negative charged surface: 202.064	Volume: 291.875
Hydrophobic surface: 462.138	Hydrophilic surface: 123.142

Pharmacophoric Properties
Hydrogen bond donors: 0	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.