MMsINC Database Search


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MMsINC code: MMs00172186

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C19H23N3O4S/c23-19(21-13-15-4-3-11-20-12-15)14-26-17-7-9-18(10-8-17)27(24,25)22-16-5-1-2-6-16/h3-4,7-12,16,22H,1-2,5-6,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8915 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.91149	SlogP: 2.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0435446	Sterimol/B1: 2.47128	Sterimol/B2: 3.38569	Sterimol/B3: 4.36471
Sterimol/B4: 7.42872	Sterimol/L: 19.8144

Surface and Volume Properties
Accessible surface: 675.045	Positive charged surface: 445.213	Negative charged surface: 229.832	Volume: 359.25
Hydrophobic surface: 521.297	Hydrophilic surface: 153.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.