MMsINC Database Search


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MMsINC code: MMs01570518

Type: Ionized
Formula: C₁₈H₂₄N₃O₂S₃+

SMILES:

s1cccc1S(=O)(=O)\N=C(\SC)/NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H23N3O2S3/c1-24-18(20-26(22,23)17-8-5-13-25-17)19-16-9-11-21(12-10-16)14-15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.101 kcal/mol

Physical Properties
Molecular Weight: 410.607 g/mol	logS: -5.11146	SlogP: 2.2593	Reactive groups: 0

Topological Properties
Globularity: 0.073586	Sterimol/B1: 2.40095	Sterimol/B2: 3.75931	Sterimol/B3: 4.86543
Sterimol/B4: 9.34178	Sterimol/L: 18.6385

Surface and Volume Properties
Accessible surface: 676.143	Positive charged surface: 378.325	Negative charged surface: 297.818	Volume: 376.375
Hydrophobic surface: 557.148	Hydrophilic surface: 118.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01570517
ENAMINE-ZINC04966203