MMsINC Database Search


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MMsINC code: MMs01465065

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C19H18N2O5S/c1-24-15-6-3-12(7-16(15)25-2)9-20-18(22)10-26-19(23)13-4-5-14-17(8-13)27-11-21-14/h3-8,11H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4472 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.49295	SlogP: 3.0531	Reactive groups: 0

Topological Properties
Globularity: 0.038887	Sterimol/B1: 2.14986	Sterimol/B2: 3.2568	Sterimol/B3: 4.55024
Sterimol/B4: 7.29936	Sterimol/L: 22.6431

Surface and Volume Properties
Accessible surface: 682.017	Positive charged surface: 457.771	Negative charged surface: 224.246	Volume: 346
Hydrophobic surface: 509.624	Hydrophilic surface: 172.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.