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MMsINC code: MMs01715072

Type: Ionized
Formula: C₁₈H₂₂N₃OS₂+

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)CCc1sc2c(n1)cccc2

InChI:

InChI=1/C18H21N3OS2/c1-21(2)14(16-8-5-11-23-16)12-19-17(22)9-10-18-20-13-6-3-4-7-15(13)24-18/h3-8,11,14H,9-10,12H2,1-2H3,(H,19,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2483 kcal/mol

Physical Properties
Molecular Weight: 360.526 g/mol	logS: -3.4394	SlogP: 2.38787	Reactive groups: 0

Topological Properties
Globularity: 0.0392688	Sterimol/B1: 2.36103	Sterimol/B2: 2.71932	Sterimol/B3: 5.11152
Sterimol/B4: 5.87333	Sterimol/L: 20.2522

Surface and Volume Properties
Accessible surface: 628.369	Positive charged surface: 410.751	Negative charged surface: 217.618	Volume: 345.375
Hydrophobic surface: 544.653	Hydrophilic surface: 83.716

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

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Parent related molecule:

MMs01715071
ENAMINE-ZINC06941230