MMsINC Database Search


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MMsINC code: MMs01388084

Type: Ionized
Formula: C₂₁H₂₄N₃OS+

SMILES:

s1c2c(nc1-c1ccccc1C(=O)N1CC[NH+](CC1)CCC)cccc2

InChI:

InChI=1/C21H23N3OS/c1-2-11-23-12-14-24(15-13-23)21(25)17-8-4-3-7-16(17)20-22-18-9-5-6-10-19(18)26-20/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7883 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -5.34711	SlogP: 2.714	Reactive groups: 0

Topological Properties
Globularity: 0.076368	Sterimol/B1: 2.62333	Sterimol/B2: 4.61589	Sterimol/B3: 4.90965
Sterimol/B4: 7.83836	Sterimol/L: 17.6997

Surface and Volume Properties
Accessible surface: 641.646	Positive charged surface: 418.592	Negative charged surface: 223.054	Volume: 365.25
Hydrophobic surface: 550.759	Hydrophilic surface: 90.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01388083
ENAMINE-ZINC03348689