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MMsINC code: MMs01700364

Type: Neutral
Formula: C₁₉H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCCC)c(N2CCCC2)cc1

InChI:

InChI=1/C19H29N3O3S/c1-2-10-20-19(23)17-15-16(8-9-18(17)21-11-6-7-12-21)26(24,25)22-13-4-3-5-14-22/h8-9,15H,2-7,10-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.268 kcal/mol

Physical Properties
Molecular Weight: 379.525 g/mol	logS: -3.20749	SlogP: 2.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0874169	Sterimol/B1: 2.45746	Sterimol/B2: 3.53546	Sterimol/B3: 4.48033
Sterimol/B4: 11.971	Sterimol/L: 14.9168

Surface and Volume Properties
Accessible surface: 657.883	Positive charged surface: 488.384	Negative charged surface: 169.499	Volume: 366.75
Hydrophobic surface: 535.159	Hydrophilic surface: 122.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.