MMsINC Database Search


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MMsINC code: MMs01208208

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1c(cccc1NC(=O)c1occc1)C

InChI:

InChI=1/C21H18N2O5S/c1-3-29(25,26)14-9-10-17-16(12-14)23-21(28-17)19-13(2)6-4-7-15(19)22-20(24)18-8-5-11-27-18/h4-12H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2675 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -7.36393	SlogP: 4.44212	Reactive groups: 0

Topological Properties
Globularity: 0.054783	Sterimol/B1: 2.26643	Sterimol/B2: 5.32358	Sterimol/B3: 6.54563
Sterimol/B4: 7.43559	Sterimol/L: 16.3282

Surface and Volume Properties
Accessible surface: 664.858	Positive charged surface: 347.49	Negative charged surface: 317.367	Volume: 362
Hydrophobic surface: 518.212	Hydrophilic surface: 146.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.