MMsINC Database Search


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MMsINC code: MMs01647818

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NCc1ccncc1

InChI:

InChI=1/C19H23N3O4S/c23-19(21-15-17-7-9-20-10-8-17)6-3-16-1-4-18(5-2-16)27(24,25)22-11-13-26-14-12-22/h1-2,4-5,7-10H,3,6,11-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.397 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.1892	SlogP: 1.61787	Reactive groups: 0

Topological Properties
Globularity: 0.0361145	Sterimol/B1: 2.42648	Sterimol/B2: 3.74704	Sterimol/B3: 4.34558
Sterimol/B4: 4.81891	Sterimol/L: 20.7363

Surface and Volume Properties
Accessible surface: 665.48	Positive charged surface: 470.51	Negative charged surface: 194.971	Volume: 359
Hydrophobic surface: 531.236	Hydrophilic surface: 134.244

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.