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MMsINC code: MMs01629283

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S₂

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1ncc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C19H23N3O4S2/c1-26-16-7-5-15(6-8-16)21-18(23)14-27-19-10-9-17(13-20-19)28(24,25)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4635 kcal/mol

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -4.17392	SlogP: 2.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0218587	Sterimol/B1: 2.8209	Sterimol/B2: 3.63035	Sterimol/B3: 4.89033
Sterimol/B4: 5.87879	Sterimol/L: 23.0245

Surface and Volume Properties
Accessible surface: 693.081	Positive charged surface: 460.038	Negative charged surface: 233.043	Volume: 377.875
Hydrophobic surface: 541.273	Hydrophilic surface: 151.808

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.