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MMsINC code: MMs03212382

Type: Neutral
Formula: C₂₀H₃₁N₃O₂S

SMILES:

S(=O)(=O)(NCCCCCCCCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C20H31N3O2S/c1-23(2)19-13-9-12-18-17(19)11-10-14-20(18)26(24,25)22-16-8-6-4-3-5-7-15-21/h9-14,22H,3-8,15-16,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.583 kcal/mol

Physical Properties
Molecular Weight: 377.553 g/mol	logS: -4.55703	SlogP: 3.4834	Reactive groups: 0

Topological Properties
Globularity: 0.0651344	Sterimol/B1: 2.20684	Sterimol/B2: 4.79708	Sterimol/B3: 5.09105
Sterimol/B4: 9.28537	Sterimol/L: 20.8041

Surface and Volume Properties
Accessible surface: 698.643	Positive charged surface: 522.679	Negative charged surface: 169.262	Volume: 380.5
Hydrophobic surface: 556.644	Hydrophilic surface: 141.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03212383
PUBCHEM-ZINC05140665