MMsINC Database Search


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MMsINC code: MMs03679139

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ncccc2)cc(Cl)c1

InChI:

InChI=1/C21H19Cl2N3O3S/c1-15-5-7-20(8-6-15)30(28,29)26(19-11-16(22)10-17(23)12-19)14-21(27)25-13-18-4-2-3-9-24-18/h2-12H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7114 kcal/mol

Physical Properties
Molecular Weight: 464.373 g/mol	logS: -5.90005	SlogP: 4.47492	Reactive groups: 0

Topological Properties
Globularity: 0.0907864	Sterimol/B1: 2.2388	Sterimol/B2: 4.51968	Sterimol/B3: 5.08389
Sterimol/B4: 11.2326	Sterimol/L: 17.5588

Surface and Volume Properties
Accessible surface: 721.771	Positive charged surface: 358.09	Negative charged surface: 363.681	Volume: 400
Hydrophobic surface: 621.635	Hydrophilic surface: 100.136

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.