MMsINC Database Search


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MMsINC code: MMs00608912

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(CC(=O)N)C=1NC(=O)CC(C=1C#N)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H17N3O4S/c1-22-9-3-4-13(23-2)11(5-9)10-6-15(21)19-16(12(10)7-17)24-8-14(18)20/h3-5,10H,6,8H2,1-2H3,(H2,18,20)(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2287 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.88329	SlogP: 1.26098	Reactive groups: 0

Topological Properties
Globularity: 0.122119	Sterimol/B1: 2.41924	Sterimol/B2: 4.37785	Sterimol/B3: 5.01567
Sterimol/B4: 9.25259	Sterimol/L: 15.4801

Surface and Volume Properties
Accessible surface: 583.03	Positive charged surface: 378.404	Negative charged surface: 204.626	Volume: 306.75
Hydrophobic surface: 317.248	Hydrophilic surface: 265.782

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