MMsINC Database Search


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MMsINC code: MMs01605628

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(n(c2cc1)C)-c1ncccc1

InChI:

InChI=1/C17H20N4O2S/c1-4-21(5-2)24(22,23)13-9-10-16-15(12-13)19-17(20(16)3)14-8-6-7-11-18-14/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0662 kcal/mol

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -3.66289	SlogP: 3.025	Reactive groups: 0

Topological Properties
Globularity: 0.0479159	Sterimol/B1: 2.39117	Sterimol/B2: 2.54489	Sterimol/B3: 5.37018
Sterimol/B4: 6.80646	Sterimol/L: 17.61

Surface and Volume Properties
Accessible surface: 575.007	Positive charged surface: 374.679	Negative charged surface: 200.327	Volume: 323
Hydrophobic surface: 455.613	Hydrophilic surface: 119.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.