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MMsINC code: MMs03426995

Type: Ionized
Formula: C₂₀H₂₂Cl₂N₃S+

SMILES:

Clc1cc(Sc2n(Cc3ccccc3)c(nc2C(C)C)C[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H21Cl2N3S/c1-13(2)19-20(26-17-9-15(21)8-16(22)10-17)25(18(11-23)24-19)12-14-6-4-3-5-7-14/h3-10,13H,11-12,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8105 kcal/mol

Physical Properties
Molecular Weight: 407.389 g/mol	logS: -6.46539	SlogP: 5.7875	Reactive groups: 0

Topological Properties
Globularity: 0.234266	Sterimol/B1: 3.62145	Sterimol/B2: 5.39978	Sterimol/B3: 7.14959
Sterimol/B4: 7.43377	Sterimol/L: 13.4951

Surface and Volume Properties
Accessible surface: 625.087	Positive charged surface: 355.442	Negative charged surface: 269.645	Volume: 381
Hydrophobic surface: 510.695	Hydrophilic surface: 114.392

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03426994
PUBCHEM-ZINC05882216