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MMsINC code: MMs01170691

Type: Ionized
Formula: C₁₅H₂₂N₃O₂S+

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C15H21N3O2S/c1-17(2)9-8-16-14(19)13-10-21-11-18(13)15(20)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,19)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7754 kcal/mol

Physical Properties
Molecular Weight: 308.426 g/mol	logS: -2.31731	SlogP: -0.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0464626	Sterimol/B1: 2.82444	Sterimol/B2: 4.17765	Sterimol/B3: 5.1848
Sterimol/B4: 5.36391	Sterimol/L: 16.4198

Surface and Volume Properties
Accessible surface: 567.224	Positive charged surface: 405.845	Negative charged surface: 161.379	Volume: 302.75
Hydrophobic surface: 411.08	Hydrophilic surface: 156.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01170690
COMGENEX-ZINC04928922