MMsINC Database Search


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MMsINC code: MMs00221427

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H19Cl2N3O3S/c22-18-8-9-19(23)20(11-18)30(28,29)26(14-16-5-2-1-3-6-16)15-21(27)25-13-17-7-4-10-24-12-17/h1-12H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8174 kcal/mol

Physical Properties
Molecular Weight: 464.373 g/mol	logS: -5.21725	SlogP: 4.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0602091	Sterimol/B1: 2.45842	Sterimol/B2: 3.4879	Sterimol/B3: 4.3393
Sterimol/B4: 12.0373	Sterimol/L: 16.5681

Surface and Volume Properties
Accessible surface: 678.42	Positive charged surface: 358.032	Negative charged surface: 320.388	Volume: 397.625
Hydrophobic surface: 577.283	Hydrophilic surface: 101.137

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.