MMsINC Database Search


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MMsINC code: MMs00341981

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S1C(CC(=O)Nc2ccc(NC(=O)C)cc2)C(=O)N(CC=C)C1=O

InChI:

InChI=1/C16H17N3O4S/c1-3-8-19-15(22)13(24-16(19)23)9-14(21)18-12-6-4-11(5-7-12)17-10(2)20/h3-7,13H,1,8-9H2,2H3,(H,17,20)(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0969 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.82514	SlogP: 2.2236	Reactive groups: 0

Topological Properties
Globularity: 0.0275013	Sterimol/B1: 3.24653	Sterimol/B2: 3.80728	Sterimol/B3: 3.89663
Sterimol/B4: 4.48945	Sterimol/L: 20.1234

Surface and Volume Properties
Accessible surface: 597.567	Positive charged surface: 338.726	Negative charged surface: 258.841	Volume: 311.75
Hydrophobic surface: 344.453	Hydrophilic surface: 253.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.