MMsINC Database Search


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MMsINC code: MMs00246265

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1OC)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H23N3O4S/c1-26-17-8-7-16(19(23)21-14-15-6-5-9-20-13-15)12-18(17)27(24,25)22-10-3-2-4-11-22/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4863 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.75886	SlogP: 2.4612	Reactive groups: 0

Topological Properties
Globularity: 0.0586157	Sterimol/B1: 2.03202	Sterimol/B2: 4.16815	Sterimol/B3: 4.32827
Sterimol/B4: 8.04674	Sterimol/L: 19.0944

Surface and Volume Properties
Accessible surface: 647.772	Positive charged surface: 452.386	Negative charged surface: 195.387	Volume: 358.25
Hydrophobic surface: 531.782	Hydrophilic surface: 115.99

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.