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MMsINC code: MMs01708866

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1cc(NC(=O)C)ccc1)C

InChI:

InChI=1/C17H19N3O4S/c1-11(13-6-8-16(9-7-13)25(18,23)24)19-17(22)14-4-3-5-15(10-14)20-12(2)21/h3-11H,1-2H3,(H,19,22)(H,20,21)(H2,18,23,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2404 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.06218	SlogP: 1.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0484684	Sterimol/B1: 2.27416	Sterimol/B2: 2.38722	Sterimol/B3: 4.85838
Sterimol/B4: 7.51754	Sterimol/L: 19.0304

Surface and Volume Properties
Accessible surface: 611.383	Positive charged surface: 332.557	Negative charged surface: 278.826	Volume: 324.875
Hydrophobic surface: 378.368	Hydrophilic surface: 233.015

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01708867
ENAMINE-ZINC06880482