MMsINC Database Search


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MMsINC code: MMs01979447

Type: Neutral
Formula: C₂₀H₁₇N₅O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H17N5O3S/c1-14(26)22-16-7-9-18(10-8-16)29(27,28)24-17-5-3-15(4-6-17)19-13-25-12-2-11-21-20(25)23-19/h2-13,24H,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5205 kcal/mol

Physical Properties
Molecular Weight: 407.454 g/mol	logS: -5.32957	SlogP: 3.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0842672	Sterimol/B1: 2.09611	Sterimol/B2: 3.83523	Sterimol/B3: 3.94925
Sterimol/B4: 10.3528	Sterimol/L: 17.213

Surface and Volume Properties
Accessible surface: 658.345	Positive charged surface: 370.489	Negative charged surface: 287.856	Volume: 362
Hydrophobic surface: 436.54	Hydrophilic surface: 221.805

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.