MMsINC Database Search


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MMsINC code: MMs01061041

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(C(CC)C(=O)Nc1ccc(cc1)C(OCC)=O)c1oc2cccnc2n1

InChI:

InChI=1/C19H19N3O4S/c1-3-15(27-19-22-16-14(26-19)6-5-11-20-16)17(23)21-13-9-7-12(8-10-13)18(24)25-4-2/h5-11,15H,3-4H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7269 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -7.32386	SlogP: 3.9089	Reactive groups: 0

Topological Properties
Globularity: 0.0659309	Sterimol/B1: 2.52511	Sterimol/B2: 3.29789	Sterimol/B3: 4.29124
Sterimol/B4: 11.002	Sterimol/L: 16.7366

Surface and Volume Properties
Accessible surface: 664.79	Positive charged surface: 412.796	Negative charged surface: 251.994	Volume: 350
Hydrophobic surface: 470.753	Hydrophilic surface: 194.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.