MMsINC Database Search


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MMsINC code: MMs01048951

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1c2c(n(c1)CC(=O)N1CCCCCC1)cccc2

InChI:

InChI=1/C22H29N3O3S/c26-21(23-9-5-1-2-6-10-23)16-25-15-20(18-7-3-4-8-19(18)25)29-17-22(27)24-11-13-28-14-12-24/h3-4,7-8,15H,1-2,5-6,9-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7939 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -3.97075	SlogP: 3.2612	Reactive groups: 0

Topological Properties
Globularity: 0.05129	Sterimol/B1: 2.55526	Sterimol/B2: 3.68514	Sterimol/B3: 4.33209
Sterimol/B4: 10.0885	Sterimol/L: 19.1719

Surface and Volume Properties
Accessible surface: 692.163	Positive charged surface: 493	Negative charged surface: 193.32	Volume: 401
Hydrophobic surface: 587.574	Hydrophilic surface: 104.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.