MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03450999

Type: Ionized
Formula: C₁₃H₁₅ClN₃O₂S+

SMILES:

Clc1c2c(cncc2)c(S(=O)(=O)N2CC[NH2+]CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7536 kcal/mol

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

Topological Properties
Globularity: 0.1623	Sterimol/B1: 2.84284	Sterimol/B2: 4.12492	Sterimol/B3: 4.30904
Sterimol/B4: 6.62486	Sterimol/L: 12.3126

Surface and Volume Properties
Accessible surface: 480.006	Positive charged surface: 295.415	Negative charged surface: 176.386	Volume: 267.5
Hydrophobic surface: 345.843	Hydrophilic surface: 134.163

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:

MMs03450998
PUBCHEM-ZINC05933057