MMsINC Database Search


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MMsINC code: MMs02765690

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C19H25N3O4S/c1-14(2)11-22-27(24,25)17-4-5-18(15(3)10-17)26-13-19(23)21-12-16-6-8-20-9-7-16/h4-10,14,22H,11-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1597 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -2.84679	SlogP: 2.28592	Reactive groups: 0

Topological Properties
Globularity: 0.0566951	Sterimol/B1: 2.36695	Sterimol/B2: 2.38499	Sterimol/B3: 5.99093
Sterimol/B4: 8.99996	Sterimol/L: 18.8842

Surface and Volume Properties
Accessible surface: 697.879	Positive charged surface: 462.875	Negative charged surface: 235.004	Volume: 367.75
Hydrophobic surface: 508.393	Hydrophilic surface: 189.486

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.