MMsINC Database Search


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MMsINC code: MMs01633217

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)Nc1cc(O)c(OC)cc1

InChI:

InChI=1/C16H19N3O4S/c1-23-15-6-4-12(10-14(15)20)18-16-7-5-13(11-17-16)24(21,22)19-8-2-3-9-19/h4-7,10-11,20H,2-3,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8873 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.21269	SlogP: 2.3239	Reactive groups: 0

Topological Properties
Globularity: 0.0916916	Sterimol/B1: 2.81534	Sterimol/B2: 3.32228	Sterimol/B3: 5.08465
Sterimol/B4: 6.47731	Sterimol/L: 17.0082

Surface and Volume Properties
Accessible surface: 590.976	Positive charged surface: 412.39	Negative charged surface: 178.586	Volume: 311.5
Hydrophobic surface: 443.773	Hydrophilic surface: 147.203

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.