MMsINC Database Search


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MMsINC code: MMs02536098

Type: Ionized
Formula: C₁₇H₂₂N₃OS+

SMILES:

S1C(=C(C)C)C(=O)N=C1N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H21N3OS/c1-13(2)15-16(21)18-17(22-15)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3556 kcal/mol

Physical Properties
Molecular Weight: 316.449 g/mol	logS: -3.12609	SlogP: 1.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0486099	Sterimol/B1: 2.85653	Sterimol/B2: 4.366	Sterimol/B3: 4.52668
Sterimol/B4: 4.64333	Sterimol/L: 17.7148

Surface and Volume Properties
Accessible surface: 581.416	Positive charged surface: 395.405	Negative charged surface: 186.01	Volume: 314.25
Hydrophobic surface: 454.04	Hydrophilic surface: 127.376

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:

MMs02536097
NIH-ZINC04755000