MMsINC Database Search


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MMsINC code: MMs02350496

Type: Ionized
Formula: C₁₅H₁₈ClN₂S+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1sccc1

InChI:

InChI=1/C15H17ClN2S/c16-13-5-3-12(4-6-13)15(14-2-1-11-19-14)18-9-7-17-8-10-18/h1-6,11,15,17H,7-10H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7117 kcal/mol

Physical Properties
Molecular Weight: 293.842 g/mol	logS: -3.45658	SlogP: 2.0745	Reactive groups: 0

Topological Properties
Globularity: 0.21878	Sterimol/B1: 2.44066	Sterimol/B2: 3.59196	Sterimol/B3: 4.00826
Sterimol/B4: 8.93961	Sterimol/L: 13.2861

Surface and Volume Properties
Accessible surface: 513.044	Positive charged surface: 302.648	Negative charged surface: 210.395	Volume: 283.5
Hydrophobic surface: 472.96	Hydrophilic surface: 40.084

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

search links for this molecule:

Parent related molecule:

MMs02350494
NCID-ZINC01726842