MMsINC Database Search


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MMsINC code: MMs00525153

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(\N=C\c2cc(OCC)c(O)cc2)cc1

InChI:

InChI=1/C20H19N3O4S/c1-2-27-19-13-15(6-11-18(19)24)14-22-16-7-9-17(10-8-16)28(25,26)23-20-5-3-4-12-21-20/h3-14,24H,2H2,1H3,(H,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4218 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.04022	SlogP: 3.7373	Reactive groups: 0

Topological Properties
Globularity: 0.0882433	Sterimol/B1: 2.26394	Sterimol/B2: 3.6891	Sterimol/B3: 5.52286
Sterimol/B4: 7.07187	Sterimol/L: 18.5139

Surface and Volume Properties
Accessible surface: 672.019	Positive charged surface: 407.324	Negative charged surface: 264.695	Volume: 359.125
Hydrophobic surface: 486.696	Hydrophilic surface: 185.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.