MMsINC Database Search


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MMsINC code: MMs01242646

Type: Ionized
Formula: C₂₁H₂₆N₃O₂S+

SMILES:

S1c2c(cccc2)C(=Nc2c1cccc2)N1CC[NH+](CC1)CCOCCO

InChI:

InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.089 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -4.50585	SlogP: 1.4389	Reactive groups: 0

Topological Properties
Globularity: 0.0954452	Sterimol/B1: 2.71958	Sterimol/B2: 2.83699	Sterimol/B3: 5.20791
Sterimol/B4: 8.25637	Sterimol/L: 17.5451

Surface and Volume Properties
Accessible surface: 660.421	Positive charged surface: 467.28	Negative charged surface: 193.141	Volume: 377.625
Hydrophobic surface: 549.142	Hydrophilic surface: 111.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01242645
ENAMINE-ZINC01530748