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MMsINC code: MMs00413173

Type: Neutral
Formula: C₁₈H₂₀N₄O₄S

SMILES:

S(=O)(=O)(NC(N)=N)c1ccc(N\C=C\C(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C18H20N4O4S/c1-2-26-15-7-3-13(4-8-15)17(23)11-12-21-14-5-9-16(10-6-14)27(24,25)22-18(19)20/h3-12,21H,2H2,1H3,(H4,19,20,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7488 kcal/mol

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -4.5039	SlogP: 2.06557	Reactive groups: 1

Topological Properties
Globularity: 0.0292858	Sterimol/B1: 3.77058	Sterimol/B2: 3.8073	Sterimol/B3: 4.17267
Sterimol/B4: 5.17581	Sterimol/L: 21.1484

Surface and Volume Properties
Accessible surface: 663.078	Positive charged surface: 362.433	Negative charged surface: 300.645	Volume: 346.375
Hydrophobic surface: 391.872	Hydrophilic surface: 271.206

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00413174
ASINEX-ZINC04957214