MMsINC Database Search


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MMsINC code: MMs00151890

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C20H19ClN2O4S/c1-3-23(4-2)28(25,26)15-10-11-17(21)16(13-15)20(24)27-18-9-5-7-14-8-6-12-22-19(14)18/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5523 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -5.38975	SlogP: 4.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0827892	Sterimol/B1: 2.56005	Sterimol/B2: 4.35765	Sterimol/B3: 4.71491
Sterimol/B4: 7.35817	Sterimol/L: 17.9654

Surface and Volume Properties
Accessible surface: 645.562	Positive charged surface: 352.09	Negative charged surface: 287.6	Volume: 369.625
Hydrophobic surface: 526.229	Hydrophilic surface: 119.333

Pharmacophoric Properties
Hydrogen bond donors: 0	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.