MMsINC Database Search


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MMsINC code: MMs03173747

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(=O)(=O)(NCC(n1nnc(c1)-c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N4O2S/c27-29(28,20-14-8-3-9-15-20)23-16-22(19-12-6-2-7-13-19)26-17-21(24-25-26)18-10-4-1-5-11-18/h1-15,17,22-23H,16H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.193 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.03059	SlogP: 3.6085	Reactive groups: 0

Topological Properties
Globularity: 0.125781	Sterimol/B1: 3.46012	Sterimol/B2: 4.22645	Sterimol/B3: 4.91854
Sterimol/B4: 9.93174	Sterimol/L: 15.9327

Surface and Volume Properties
Accessible surface: 674.996	Positive charged surface: 329.982	Negative charged surface: 345.014	Volume: 378.25
Hydrophobic surface: 556.025	Hydrophilic surface: 118.971

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.