MMsINC Database Search


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MMsINC code: MMs01432367

Type: Ionized
Formula: C₁₆H₂₁N₂OS₂+

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)c1ccccc1SC

InChI:

InChI=1/C16H20N2OS2/c1-18(2)13(15-9-6-10-21-15)11-17-16(19)12-7-4-5-8-14(12)20-3/h4-10,13H,11H2,1-3H3,(H,17,19)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0688 kcal/mol

Physical Properties
Molecular Weight: 321.489 g/mol	logS: -4.00048	SlogP: 2.1811	Reactive groups: 0

Topological Properties
Globularity: 0.112028	Sterimol/B1: 2.17715	Sterimol/B2: 3.89363	Sterimol/B3: 5.81559
Sterimol/B4: 6.12568	Sterimol/L: 15.5982

Surface and Volume Properties
Accessible surface: 560.185	Positive charged surface: 348.424	Negative charged surface: 211.761	Volume: 317.25
Hydrophobic surface: 478.342	Hydrophilic surface: 81.843

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

MMs01432366
ENAMINE-ZINC03421846