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MMsINC code: MMs00983201

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCCN(CCCC)CC)cccc3C

InChI:

InChI=1/C22H30N2O2S/c1-4-6-12-24(5-2)13-8-11-23-22(25)19-14-17-15-26-18-10-7-9-16(3)20(18)21(17)27-19/h7,9-10,14H,4-6,8,11-13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0819 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -5.85063	SlogP: 5.12422	Reactive groups: 0

Topological Properties
Globularity: 0.0311227	Sterimol/B1: 2.28323	Sterimol/B2: 2.99616	Sterimol/B3: 4.62807
Sterimol/B4: 8.82215	Sterimol/L: 19.8509

Surface and Volume Properties
Accessible surface: 718.007	Positive charged surface: 493.02	Negative charged surface: 224.987	Volume: 393.75
Hydrophobic surface: 599.202	Hydrophilic surface: 118.805

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00983202
CHEMDIV-ZINC05049757