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MMsINC code: MMs01793142

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(CCC(N1C=Nc2c(cccc2)C1=O)C(=O)NCCC(O)=O)C

InChI:

InChI=1/C16H19N3O4S/c1-24-9-7-13(15(22)17-8-6-14(20)21)19-10-18-12-5-3-2-4-11(12)16(19)23/h2-5,10,13H,6-9H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4906 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -3.22572	SlogP: 1.5148	Reactive groups: 0

Topological Properties
Globularity: 0.076933	Sterimol/B1: 2.46132	Sterimol/B2: 3.59297	Sterimol/B3: 4.17011
Sterimol/B4: 9.75798	Sterimol/L: 17.4069

Surface and Volume Properties
Accessible surface: 603.46	Positive charged surface: 358.46	Negative charged surface: 245	Volume: 317.25
Hydrophobic surface: 381.075	Hydrophilic surface: 222.385

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

MMs01793143
IBS-ZINC02131937