MMsINC Database Search


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MMsINC code: MMs00196833

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S₂+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccc(SC)cc2)cc1

InChI:

InChI=1/C18H21ClN2O2S2/c1-24-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)25(22,23)18-8-4-16(19)5-9-18/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0155 kcal/mol

Physical Properties
Molecular Weight: 397.971 g/mol	logS: -4.84437	SlogP: 2.4177	Reactive groups: 0

Topological Properties
Globularity: 0.110733	Sterimol/B1: 3.05806	Sterimol/B2: 4.2521	Sterimol/B3: 4.7339
Sterimol/B4: 7.56487	Sterimol/L: 16.6935

Surface and Volume Properties
Accessible surface: 644.185	Positive charged surface: 342.718	Negative charged surface: 301.467	Volume: 364.625
Hydrophobic surface: 517.423	Hydrophilic surface: 126.762

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:

MMs00196832
ASINEX-ZINC00860402