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MMsINC code: MMs00563024

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)C=1NC(=O)C(CC)=C(N=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4677 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -4.5186	SlogP: 2.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0166273	Sterimol/B1: 2.14907	Sterimol/B2: 3.59822	Sterimol/B3: 4.22906
Sterimol/B4: 4.75669	Sterimol/L: 20.3259

Surface and Volume Properties
Accessible surface: 597.177	Positive charged surface: 352.009	Negative charged surface: 245.167	Volume: 306.875
Hydrophobic surface: 322.287	Hydrophilic surface: 274.89

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00563025
CHEMBLOCK-ZINC04621077