MMsINC Database Search


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MMsINC code: MMs01416659

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(OCC(=O)Nc1cccnc1Cl)=O

InChI:

InChI=1/C19H19Cl2N3O5S/c20-14-7-6-13(11-16(14)30(27,28)24-9-2-1-3-10-24)19(26)29-12-17(25)23-15-5-4-8-22-18(15)21/h4-8,11H,1-3,9-10,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8592 kcal/mol

Physical Properties
Molecular Weight: 472.349 g/mol	logS: -4.95245	SlogP: 3.3585	Reactive groups: 0

Topological Properties
Globularity: 0.0378374	Sterimol/B1: 2.60224	Sterimol/B2: 3.19937	Sterimol/B3: 5.58702
Sterimol/B4: 5.99034	Sterimol/L: 21.4976

Surface and Volume Properties
Accessible surface: 689.797	Positive charged surface: 379.956	Negative charged surface: 309.841	Volume: 387.125
Hydrophobic surface: 540.167	Hydrophilic surface: 149.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.