MMsINC Database Search


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MMsINC code: MMs01987503

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCOC)c1c2ncccc2ccc1

InChI:

InChI=1/C19H19N3O4S/c1-26-12-11-21-19(23)15-6-2-8-16(13-15)22-27(24,25)17-9-3-5-14-7-4-10-20-18(14)17/h2-10,13,22H,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9154 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -3.92403	SlogP: 2.4118	Reactive groups: 0

Topological Properties
Globularity: 0.119639	Sterimol/B1: 3.70996	Sterimol/B2: 4.6042	Sterimol/B3: 4.91445
Sterimol/B4: 5.31881	Sterimol/L: 16.8772

Surface and Volume Properties
Accessible surface: 606.87	Positive charged surface: 388.103	Negative charged surface: 213.643	Volume: 343
Hydrophobic surface: 473.513	Hydrophilic surface: 133.357

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.