MMsINC Database Search


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MMsINC code: MMs00878002

Type: Ionized
Formula: C₁₉H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(NCCC[NH+]1CC(CC(C1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H27N3O2S/c1-15-12-16(2)14-22(13-15)11-5-10-21-25(23,24)18-8-3-6-17-7-4-9-20-19(17)18/h3-4,6-9,15-16,21H,5,10-14H2,1-2H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8111 kcal/mol

Physical Properties
Molecular Weight: 362.518 g/mol	logS: -3.04436	SlogP: 1.464	Reactive groups: 0

Topological Properties
Globularity: 0.0682884	Sterimol/B1: 2.59152	Sterimol/B2: 3.42183	Sterimol/B3: 5.06348
Sterimol/B4: 7.92482	Sterimol/L: 16.7899

Surface and Volume Properties
Accessible surface: 635.971	Positive charged surface: 433.774	Negative charged surface: 196.947	Volume: 359.625
Hydrophobic surface: 494.686	Hydrophilic surface: 141.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00878001
CHEMDIV-ZINC02465310