MMsINC Database Search


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MMsINC code: MMs02781177

Type: Neutral
Formula: C₂₁H₁₈Cl₃N₃O₃S

SMILES:

Clc1cccc(Cl)c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H18Cl3N3O3S/c22-16-6-8-17(9-7-16)31(29,30)27(13-18-19(23)4-1-5-20(18)24)14-21(28)26-12-15-3-2-10-25-11-15/h1-11H,12-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6026 kcal/mol

Physical Properties
Molecular Weight: 498.818 g/mol	logS: -5.95154	SlogP: 5.0819	Reactive groups: 0

Topological Properties
Globularity: 0.08344	Sterimol/B1: 2.19762	Sterimol/B2: 3.96897	Sterimol/B3: 4.73021
Sterimol/B4: 9.89588	Sterimol/L: 17.5781

Surface and Volume Properties
Accessible surface: 683.728	Positive charged surface: 331.456	Negative charged surface: 352.272	Volume: 412.5
Hydrophobic surface: 594.695	Hydrophilic surface: 89.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules: no related molecules available.