MMsINC Database Search


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MMsINC code: MMs01985944

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

s1c2N=CN(C(C(O)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H19N3O4S/c1-9-5-6-13(10(2)7-9)21-16(23)15-11(3)14-17(27-15)20-8-22(18(14)24)12(4)19(25)26/h5-8,12H,1-4H3,(H,21,23)(H,25,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9563 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -5.18757	SlogP: 3.51436	Reactive groups: 0

Topological Properties
Globularity: 0.0263096	Sterimol/B1: 3.34427	Sterimol/B2: 3.64505	Sterimol/B3: 3.87272
Sterimol/B4: 5.54116	Sterimol/L: 19.8549

Surface and Volume Properties
Accessible surface: 632.802	Positive charged surface: 355.921	Negative charged surface: 276.882	Volume: 350.75
Hydrophobic surface: 446.671	Hydrophilic surface: 186.131

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01985945
IFLAB-ZINC01784728