MMsINC Database Search


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MMsINC code: MMs00164533

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H21N3O4S/c1-14(23)20-16-6-4-15(5-7-16)19(24)21-17-8-10-18(11-9-17)27(25,26)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3392 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -4.03026	SlogP: 2.6818	Reactive groups: 0

Topological Properties
Globularity: 0.0438245	Sterimol/B1: 2.96909	Sterimol/B2: 3.99925	Sterimol/B3: 4.64599
Sterimol/B4: 5.6876	Sterimol/L: 20.7432

Surface and Volume Properties
Accessible surface: 644.375	Positive charged surface: 390.511	Negative charged surface: 253.864	Volume: 351.75
Hydrophobic surface: 497.456	Hydrophilic surface: 146.919

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.