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MMsINC code: MMs01148448

Type: Ionized
Formula: C₁₈H₁₉Cl₂N₂OS+

SMILES:

Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)C[NH2+]C1CC1

InChI:

InChI=1/C18H18Cl2N2OS/c19-11-1-4-13(15(20)9-11)18-14-6-8-24-16(14)5-7-22(18)17(23)10-21-12-2-3-12/h1,4,6,8-9,12,18,21H,2-3,5,7,10H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7822 kcal/mol

Physical Properties
Molecular Weight: 382.335 g/mol	logS: -4.94697	SlogP: 3.35027	Reactive groups: 0

Topological Properties
Globularity: 0.121516	Sterimol/B1: 2.56123	Sterimol/B2: 4.6468	Sterimol/B3: 6.52867
Sterimol/B4: 8.02591	Sterimol/L: 15.6964

Surface and Volume Properties
Accessible surface: 613.864	Positive charged surface: 314.931	Negative charged surface: 298.933	Volume: 344.875
Hydrophobic surface: 524.857	Hydrophilic surface: 89.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs01148447
COMGENEX-ZINC04573816