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MMsINC code: MMs01538214

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C17H25N3O4S/c21-17(18-6-9-19-10-12-24-13-11-19)15-4-3-5-16(14-15)25(22,23)20-7-1-2-8-20/h3-5,14H,1-2,6-13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.143 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.18632	SlogP: 0.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0541911	Sterimol/B1: 2.41693	Sterimol/B2: 3.52937	Sterimol/B3: 4.85438
Sterimol/B4: 7.41546	Sterimol/L: 19.0054

Surface and Volume Properties
Accessible surface: 628.898	Positive charged surface: 456.045	Negative charged surface: 172.853	Volume: 342.125
Hydrophobic surface: 514.344	Hydrophilic surface: 114.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01538215
ENAMINE-ZINC04306802