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MMsINC code: MMs02387849

Type: Ionized
Formula: C₂₀H₂₄ClN₂OS+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(SCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C20H23ClN2OS/c1-4-23(5-2)10-11-25-20-16-8-6-14(21)12-19(16)22-18-9-7-15(24-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6555 kcal/mol

Physical Properties
Molecular Weight: 375.944 g/mol	logS: -6.15409	SlogP: 4.0668	Reactive groups: 0

Topological Properties
Globularity: 0.102895	Sterimol/B1: 3.93794	Sterimol/B2: 4.26447	Sterimol/B3: 5.06763
Sterimol/B4: 10.6633	Sterimol/L: 13.3121

Surface and Volume Properties
Accessible surface: 657.867	Positive charged surface: 412.1	Negative charged surface: 238.828	Volume: 368.375
Hydrophobic surface: 539.752	Hydrophilic surface: 118.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02387848
NCID-ZINC04429914