MMsINC Database Search


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MMsINC code: MMs00165294

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H19Cl2N3O3S/c19-14-4-5-16(20)17(11-14)27(25,26)23-9-6-13(7-10-23)18(24)22-12-15-3-1-2-8-21-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8705 kcal/mol

Physical Properties
Molecular Weight: 428.34 g/mol	logS: -3.91113	SlogP: 3.3719	Reactive groups: 0

Topological Properties
Globularity: 0.0591377	Sterimol/B1: 2.42617	Sterimol/B2: 4.70281	Sterimol/B3: 5.51691
Sterimol/B4: 5.59036	Sterimol/L: 18.3528

Surface and Volume Properties
Accessible surface: 646.68	Positive charged surface: 346.459	Negative charged surface: 300.221	Volume: 360.75
Hydrophobic surface: 539.498	Hydrophilic surface: 107.182

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.