MMsINC Database Search


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MMsINC code: MMs01307622

Type: Neutral
Formula: C₁₉H₂₆Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCCCC1

InChI:

InChI=1/C19H26Cl2N2O4S/c20-16-13-17(21)18(28(25,26)23-8-10-27-11-9-23)12-15(16)19(24)22-14-6-4-2-1-3-5-7-14/h12-14H,1-11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.869 kcal/mol

Physical Properties
Molecular Weight: 449.399 g/mol	logS: -5.70621	SlogP: 3.857	Reactive groups: 0

Topological Properties
Globularity: 0.0541113	Sterimol/B1: 3.53219	Sterimol/B2: 4.06757	Sterimol/B3: 5.13427
Sterimol/B4: 5.74465	Sterimol/L: 17.8057

Surface and Volume Properties
Accessible surface: 649.304	Positive charged surface: 401.581	Negative charged surface: 247.723	Volume: 383.125
Hydrophobic surface: 562.343	Hydrophilic surface: 86.961

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.