MMsINC Database Search


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MMsINC code: MMs00169094

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C16H18N2O5S/c1-2-22-16(19)12-23-14-5-7-15(8-6-14)24(20,21)18-11-13-4-3-9-17-10-13/h3-10,18H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7895 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -2.51838	SlogP: 1.7684	Reactive groups: 1

Topological Properties
Globularity: 0.0523486	Sterimol/B1: 2.74022	Sterimol/B2: 3.19148	Sterimol/B3: 4.49112
Sterimol/B4: 7.18022	Sterimol/L: 19.8486

Surface and Volume Properties
Accessible surface: 625.08	Positive charged surface: 394.303	Negative charged surface: 230.778	Volume: 313.25
Hydrophobic surface: 446.666	Hydrophilic surface: 178.414

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.