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MMsINC code: MMs01916052

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S=C1NC(=O)/C(=C/Nc2ccc(cc2)C(O)=O)/C(=O)N1C(CC)C

InChI:

InChI=1/C16H17N3O4S/c1-3-9(2)19-14(21)12(13(20)18-16(19)24)8-17-11-6-4-10(5-7-11)15(22)23/h4-9,17H,3H2,1-2H3,(H,22,23)(H,18,20,24)/b12-8+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5965 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -4.37363	SlogP: 1.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0518777	Sterimol/B1: 2.37341	Sterimol/B2: 3.40304	Sterimol/B3: 5.36037
Sterimol/B4: 6.0471	Sterimol/L: 16.8037

Surface and Volume Properties
Accessible surface: 569.407	Positive charged surface: 305.382	Negative charged surface: 264.026	Volume: 308.125
Hydrophobic surface: 289.775	Hydrophilic surface: 279.632

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01916053
IBS-ZINC05031074