MMsINC Database Search


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MMsINC code: MMs01482843

Type: Neutral
Formula: C₁₅H₁₁NO₃S

SMILES:

s1c2c(nc1COC(=O)c1cc(O)ccc1)cccc2

InChI:

InChI=1/C15H11NO3S/c17-11-5-3-4-10(8-11)15(18)19-9-14-16-12-6-1-2-7-13(12)20-14/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1247 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.68949	SlogP: 3.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0459244	Sterimol/B1: 3.04708	Sterimol/B2: 3.72744	Sterimol/B3: 4.79056
Sterimol/B4: 4.99934	Sterimol/L: 16.8537

Surface and Volume Properties
Accessible surface: 522.34	Positive charged surface: 273.806	Negative charged surface: 248.534	Volume: 256.625
Hydrophobic surface: 403.83	Hydrophilic surface: 118.51

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.