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MMsINC code: MMs03047907

Type: Ionized
Formula: C₂₀H₂₂Cl₂N₂S+2

SMILES:

Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1sc2c(c1)cccc2

InChI:

InChI=1/C20H20Cl2N2S/c21-16-7-6-15(12-17(16)22)20(24-10-3-8-23-9-11-24)19-13-14-4-1-2-5-18(14)25-19/h1-2,4-7,12-13,20,23H,3,8-11H2/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0951 kcal/mol

Physical Properties
Molecular Weight: 393.382 g/mol	logS: -6.21493	SlogP: 3.245	Reactive groups: 0

Topological Properties
Globularity: 0.171389	Sterimol/B1: 3.39575	Sterimol/B2: 4.40031	Sterimol/B3: 5.6067
Sterimol/B4: 9.44547	Sterimol/L: 14.587

Surface and Volume Properties
Accessible surface: 632.16	Positive charged surface: 360.683	Negative charged surface: 266.468	Volume: 367
Hydrophobic surface: 571.058	Hydrophilic surface: 61.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs03047906
PUBCHEM-ZINC03699406