MMsINC Database Search


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MMsINC code: MMs01570517

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S₃

SMILES:

s1cccc1S(=O)(=O)\N=C(\SC)/NC1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.861 kcal/mol

Physical Properties
Molecular Weight: 409.599 g/mol	logS: -5.13585	SlogP: 3.6764	Reactive groups: 0

Topological Properties
Globularity: 0.10734	Sterimol/B1: 2.38232	Sterimol/B2: 2.43479	Sterimol/B3: 6.17559
Sterimol/B4: 8.14171	Sterimol/L: 17.5229

Surface and Volume Properties
Accessible surface: 654.494	Positive charged surface: 366.722	Negative charged surface: 287.771	Volume: 364.75
Hydrophobic surface: 554.231	Hydrophilic surface: 100.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01570518
ENAMINE-ZINC04966203