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MMsINC code: MMs02308504

Type: Ionized
Formula: C₂₁H₂₆Cl₂N₃S+

SMILES:

Clc1cc2Sc3c(N(c2cc1)CCC[NH+]1CCN(CC1)CCCl)cccc3

InChI:

InChI=1/C21H25Cl2N3S/c22-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)27-21-16-17(23)6-7-19(21)26/h1-2,4-7,16H,3,8-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.004 kcal/mol

Physical Properties
Molecular Weight: 423.432 g/mol	logS: -5.36177	SlogP: 3.7721	Reactive groups: 1

Topological Properties
Globularity: 0.0794048	Sterimol/B1: 2.46703	Sterimol/B2: 3.80214	Sterimol/B3: 4.20513
Sterimol/B4: 11.1252	Sterimol/L: 18.2149

Surface and Volume Properties
Accessible surface: 697.136	Positive charged surface: 408.816	Negative charged surface: 288.321	Volume: 399.375
Hydrophobic surface: 558.159	Hydrophilic surface: 138.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02308502
NCID-ZINC01672452