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MMsINC code: MMs00995583

Type: Ionized
Formula: C₁₃H₁₉Cl₂N₂O₂S+

SMILES:

Clc1cc(S(=O)(=O)NC2CCC[NH+](C2)CC)ccc1Cl

InChI:

InChI=1/C13H18Cl2N2O2S/c1-2-17-7-3-4-10(9-17)16-20(18,19)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,2-4,7,9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0367 kcal/mol

Physical Properties
Molecular Weight: 338.279 g/mol	logS: -3.44453	SlogP: 1.3389	Reactive groups: 0

Topological Properties
Globularity: 0.165717	Sterimol/B1: 3.98006	Sterimol/B2: 4.14782	Sterimol/B3: 4.97441
Sterimol/B4: 5.58982	Sterimol/L: 15.2509

Surface and Volume Properties
Accessible surface: 546.852	Positive charged surface: 293.475	Negative charged surface: 253.377	Volume: 292.5
Hydrophobic surface: 427.571	Hydrophilic surface: 119.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00995582
CHEMDIV-ZINC05247210