MMsINC Database Search


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MMsINC code: MMs00165326

Type: Neutral
Formula: C₁₉H₂₆Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C19H26Cl2N2O3S/c20-15-7-8-17(21)18(13-15)27(25,26)23-11-9-14(10-12-23)19(24)22-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7711 kcal/mol

Physical Properties
Molecular Weight: 433.4 g/mol	logS: -5.23481	SlogP: 4.2331	Reactive groups: 0

Topological Properties
Globularity: 0.0593095	Sterimol/B1: 2.85315	Sterimol/B2: 4.35718	Sterimol/B3: 4.91634
Sterimol/B4: 5.07017	Sterimol/L: 19.5428

Surface and Volume Properties
Accessible surface: 649.714	Positive charged surface: 373.683	Negative charged surface: 276.031	Volume: 378.875
Hydrophobic surface: 565.425	Hydrophilic surface: 84.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.