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MMsINC code: MMs00943695

Type: Neutral
Formula: C₂₀H₃₁N₃O₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCN1CCOCC1)c1ccccc1

InChI:

InChI=1/C20H31N3O4S/c24-20(21-10-11-23-12-14-27-15-13-23)18-8-6-17(7-9-18)16-22-28(25,26)19-4-2-1-3-5-19/h1-5,17-18,22H,6-16H2,(H,21,24)/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.667 kcal/mol

Physical Properties
Molecular Weight: 409.551 g/mol	logS: -2.37353	SlogP: 1.2197	Reactive groups: 0

Topological Properties
Globularity: 0.0443784	Sterimol/B1: 2.65999	Sterimol/B2: 3.07055	Sterimol/B3: 6.11906
Sterimol/B4: 6.77906	Sterimol/L: 20.6636

Surface and Volume Properties
Accessible surface: 708.038	Positive charged surface: 501.754	Negative charged surface: 206.285	Volume: 387.625
Hydrophobic surface: 579.035	Hydrophilic surface: 129.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00943696
CHEMDIV-ZINC04712718