MMsINC Database Search


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MMsINC code: MMs00915210

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCCOC)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9971 kcal/mol

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

Topological Properties
Globularity: 0.192064	Sterimol/B1: 2.63616	Sterimol/B2: 5.44392	Sterimol/B3: 6.34656
Sterimol/B4: 6.7261	Sterimol/L: 14.4967

Surface and Volume Properties
Accessible surface: 607.685	Positive charged surface: 391.233	Negative charged surface: 212.257	Volume: 344.125
Hydrophobic surface: 504.71	Hydrophilic surface: 102.975

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.