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MMsINC code: MMs01008057

Type: Ionized
Formula: C₁₈H₂₇ClN₃O₃S+

SMILES:

Clc1cc(S(=O)(=O)N2CCC([NH+]3CCCCC3)(CC2)C(=O)N)c(cc1)C

InChI:

InChI=1/C18H26ClN3O3S/c1-14-5-6-15(19)13-16(14)26(24,25)22-11-7-18(8-12-22,17(20)23)21-9-3-2-4-10-21/h5-6,13H,2-4,7-12H2,1H3,(H2,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9192 kcal/mol

Physical Properties
Molecular Weight: 400.951 g/mol	logS: -3.65179	SlogP: 0.72582	Reactive groups: 0

Topological Properties
Globularity: 0.142095	Sterimol/B1: 2.78241	Sterimol/B2: 3.07627	Sterimol/B3: 6.12984
Sterimol/B4: 7.03324	Sterimol/L: 16.1903

Surface and Volume Properties
Accessible surface: 612.903	Positive charged surface: 372.739	Negative charged surface: 240.164	Volume: 366.25
Hydrophobic surface: 475.855	Hydrophilic surface: 137.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01008056
CHEMDIV-ZINC06743118