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MMsINC code: MMs01445346

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H19N3O4S/c18-25(23,24)15-8-6-14(7-9-15)11-19-17(22)12-20-16(21)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1986 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.75956	SlogP: 0.57547	Reactive groups: 0

Topological Properties
Globularity: 0.0401838	Sterimol/B1: 2.6505	Sterimol/B2: 3.60905	Sterimol/B3: 3.7307
Sterimol/B4: 5.60701	Sterimol/L: 21.4786

Surface and Volume Properties
Accessible surface: 646.239	Positive charged surface: 376.953	Negative charged surface: 269.286	Volume: 325.375
Hydrophobic surface: 410.871	Hydrophilic surface: 235.368

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01445347
ENAMINE-ZINC03442941