MMsINC Database Search


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MMsINC code: MMs01254489

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)COc2ccccc2C#N)cc1

InChI:

InChI=1/C17H17N3O4S/c1-20(2)25(22,23)15-9-7-14(8-10-15)19-17(21)12-24-16-6-4-3-5-13(16)11-18/h3-10H,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7223 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -3.69618	SlogP: 1.82608	Reactive groups: 0

Topological Properties
Globularity: 0.0316474	Sterimol/B1: 3.13917	Sterimol/B2: 3.30989	Sterimol/B3: 4.3868
Sterimol/B4: 6.427	Sterimol/L: 19.3105

Surface and Volume Properties
Accessible surface: 611.848	Positive charged surface: 372.929	Negative charged surface: 238.919	Volume: 324.375
Hydrophobic surface: 432.987	Hydrophilic surface: 178.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.