MMsINC Database Search


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MMsINC code: MMs01262483

Type: Ionized
Formula: C₂₂H₂₇N₂O₂S+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC(O)COc1ccccc1C)cccc2

InChI:

InChI=1/C22H26N2O2S/c1-16-6-2-4-8-20(16)26-15-18(25)14-24-12-10-17(11-13-24)22-23-19-7-3-5-9-21(19)27-22/h2-9,17-18,25H,10-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6422 kcal/mol

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -4.03993	SlogP: 2.80692	Reactive groups: 0

Topological Properties
Globularity: 0.0293164	Sterimol/B1: 2.31327	Sterimol/B2: 3.05169	Sterimol/B3: 3.6637
Sterimol/B4: 7.1585	Sterimol/L: 22.5528

Surface and Volume Properties
Accessible surface: 687.648	Positive charged surface: 454.228	Negative charged surface: 233.42	Volume: 381.25
Hydrophobic surface: 619.557	Hydrophilic surface: 68.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01262482
ENAMINE-ZINC02631334