MMsINC Database Search


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MMsINC code: MMs01413817

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₅S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(OCC(=O)Nc1ncc(Cl)cc1)=O

InChI:

InChI=1/C18H19Cl2N3O5S/c1-3-23(4-2)29(26,27)13-6-7-15(20)14(9-13)18(25)28-11-17(24)22-16-8-5-12(19)10-21-16/h5-10H,3-4,11H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7565 kcal/mol

Physical Properties
Molecular Weight: 460.338 g/mol	logS: -4.85272	SlogP: 3.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0425301	Sterimol/B1: 2.19394	Sterimol/B2: 4.40136	Sterimol/B3: 5.70869
Sterimol/B4: 8.5893	Sterimol/L: 18.7548

Surface and Volume Properties
Accessible surface: 694.229	Positive charged surface: 366.726	Negative charged surface: 327.503	Volume: 385.875
Hydrophobic surface: 511.019	Hydrophilic surface: 183.21

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.