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MMsINC code: MMs01641813

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)CN2CCN(CC2)c2ccc(O)cc2)ccc1

InChI:

InChI=1/C18H22N4O4S/c19-27(25,26)17-3-1-2-14(12-17)20-18(24)13-21-8-10-22(11-9-21)15-4-6-16(23)7-5-15/h1-7,12,23H,8-11,13H2,(H,20,24)(H2,19,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.388 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -3.22011	SlogP: 0.8003	Reactive groups: 0

Topological Properties
Globularity: 0.0559152	Sterimol/B1: 2.76129	Sterimol/B2: 3.94158	Sterimol/B3: 5.11501
Sterimol/B4: 6.52115	Sterimol/L: 18.3018

Surface and Volume Properties
Accessible surface: 645.915	Positive charged surface: 412.666	Negative charged surface: 233.249	Volume: 345
Hydrophobic surface: 416.858	Hydrophilic surface: 229.057

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01641814
ENAMINE-ZINC05828832