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MMsINC code: MMs00685678

Type: Ionized
Formula: C₂₂H₂₂ClN₂OS+

SMILES:

Clc1c2c(sc1C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C22H21ClN2OS/c23-20-18-10-4-5-11-19(18)27-21(20)22(26)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3988 kcal/mol

Physical Properties
Molecular Weight: 397.95 g/mol	logS: -6.10872	SlogP: 3.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0344723	Sterimol/B1: 3.68568	Sterimol/B2: 3.73813	Sterimol/B3: 3.87998
Sterimol/B4: 4.37525	Sterimol/L: 21.5661

Surface and Volume Properties
Accessible surface: 677.532	Positive charged surface: 380.423	Negative charged surface: 291.675	Volume: 382.75
Hydrophobic surface: 613.636	Hydrophilic surface: 63.896

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:

MMs00685677
CHEMBRIDGE-ZINC01196376