MMsINC Database Search


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MMsINC code: MMs00997571

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C18H17N3O4S/c19-13-15-3-1-2-4-17(15)20-18(22)14-5-7-16(8-6-14)26(23,24)21-9-11-25-12-10-21/h1-8H,9-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2753 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -3.91084	SlogP: 1.83148	Reactive groups: 0

Topological Properties
Globularity: 0.0373695	Sterimol/B1: 2.99529	Sterimol/B2: 4.21029	Sterimol/B3: 4.74095
Sterimol/B4: 5.58028	Sterimol/L: 18.1521

Surface and Volume Properties
Accessible surface: 600.601	Positive charged surface: 347.593	Negative charged surface: 253.009	Volume: 329
Hydrophobic surface: 432.919	Hydrophilic surface: 167.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.