MMsINC Database Search


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MMsINC code: MMs02997866

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCCCOC(=O)Nc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3751 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.71366	SlogP: 2.30712	Reactive groups: 0

Topological Properties
Globularity: 0.0301563	Sterimol/B1: 2.2932	Sterimol/B2: 2.98474	Sterimol/B3: 4.20106
Sterimol/B4: 8.07415	Sterimol/L: 19.5648

Surface and Volume Properties
Accessible surface: 623.561	Positive charged surface: 401.422	Negative charged surface: 222.138	Volume: 318.25
Hydrophobic surface: 464.084	Hydrophilic surface: 159.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.