MMsINC Database Search


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MMsINC code: MMs01648340

Type: Neutral
Formula: C₁₈H₁₉N₃O₆S

SMILES:

S(=O)(=O)(NCC(OCC(=O)NC(=O)c1n(ccc1)C)=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H19N3O6S/c1-21-10-5-8-15(21)18(24)20-16(22)13-27-17(23)12-19-28(25,26)11-9-14-6-3-2-4-7-14/h2-11,19H,12-13H2,1H3,(H,20,22,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4338 kcal/mol

Physical Properties
Molecular Weight: 405.431 g/mol	logS: -2.66557	SlogP: 0.7742	Reactive groups: 1

Topological Properties
Globularity: 0.0281108	Sterimol/B1: 3.02229	Sterimol/B2: 3.25876	Sterimol/B3: 4.73823
Sterimol/B4: 7.37462	Sterimol/L: 22.3189

Surface and Volume Properties
Accessible surface: 695.315	Positive charged surface: 385.408	Negative charged surface: 309.907	Volume: 354.375
Hydrophobic surface: 460.093	Hydrophilic surface: 235.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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.