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MMsINC code: MMs00563596

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ncccc1)C

InChI:

InChI=1/C15H15N3O3S/c1-22(20,21)18-9-7-11-10-12(5-6-13(11)18)15(19)17-14-4-2-3-8-16-14/h2-6,8,10H,7,9H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2371 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.50542	SlogP: 1.65597	Reactive groups: 0

Topological Properties
Globularity: 0.0245444	Sterimol/B1: 2.07281	Sterimol/B2: 2.36632	Sterimol/B3: 4.20503
Sterimol/B4: 6.40954	Sterimol/L: 16.9915

Surface and Volume Properties
Accessible surface: 532.709	Positive charged surface: 318.883	Negative charged surface: 213.826	Volume: 279.125
Hydrophobic surface: 416.905	Hydrophilic surface: 115.804

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.