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MMsINC code: MMs00333601

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C16H15N3O4S/c1-24(22,23)18-12-8-6-11(7-9-12)16(21)19-10-15(20)17-13-4-2-3-5-14(13)19/h2-9,18H,10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.028 kcal/mol

Physical Properties
Molecular Weight: 345.379 g/mol	logS: -3.43779	SlogP: 1.657	Reactive groups: 0

Topological Properties
Globularity: 0.0656442	Sterimol/B1: 2.49568	Sterimol/B2: 3.53691	Sterimol/B3: 4.78374
Sterimol/B4: 5.51102	Sterimol/L: 17.0983

Surface and Volume Properties
Accessible surface: 540.921	Positive charged surface: 285.901	Negative charged surface: 255.02	Volume: 293.875
Hydrophobic surface: 346.826	Hydrophilic surface: 194.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.