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MMsINC code: MMs01792891

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(CCC(NC(=O)CCN1C=Nc2c(cccc2)C1=O)C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7751 kcal/mol

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

Topological Properties
Globularity: 0.0426122	Sterimol/B1: 2.1092	Sterimol/B2: 2.8197	Sterimol/B3: 4.16007
Sterimol/B4: 9.19314	Sterimol/L: 17.647

Surface and Volume Properties
Accessible surface: 617.811	Positive charged surface: 373.567	Negative charged surface: 244.244	Volume: 317
Hydrophobic surface: 390.225	Hydrophilic surface: 227.586

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

MMs01792892
IBS-ZINC02130980