MMsINC Database Search


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MMsINC code: MMs00058981

Type: Ionized
Formula: C₁₃H₁₅ClN₃O₂S+

SMILES:

Clc1c2c(ccc1)c(S(=O)(=O)N1CC[NH2+]CC1)cnc2

InChI:

InChI=1/C13H14ClN3O2S/c14-12-3-1-2-10-11(12)8-16-9-13(10)20(18,19)17-6-4-15-5-7-17/h1-3,8-9,15H,4-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9053 kcal/mol

Physical Properties
Molecular Weight: 312.801 g/mol	logS: -2.54386	SlogP: 0.4559	Reactive groups: 0

Topological Properties
Globularity: 0.159093	Sterimol/B1: 2.52262	Sterimol/B2: 4.21526	Sterimol/B3: 4.33742
Sterimol/B4: 6.80511	Sterimol/L: 13.1196

Surface and Volume Properties
Accessible surface: 481.774	Positive charged surface: 294.561	Negative charged surface: 179.738	Volume: 267
Hydrophobic surface: 346.502	Hydrophilic surface: 135.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00058980
APOLLO-ZINC04293914