MMsINC Database Search


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MMsINC code: MMs03005806

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₄S

SMILES:

Clc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)c(OC)cc1

InChI:

InChI=1/C20H19ClN4O4S/c1-12-10-13(2)23-20(22-12)25-30(27,28)16-7-5-15(6-8-16)24-19(26)17-11-14(21)4-9-18(17)29-3/h4-11H,1-3H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4581 kcal/mol

Physical Properties
Molecular Weight: 446.915 g/mol	logS: -5.93276	SlogP: 3.80854	Reactive groups: 0

Topological Properties
Globularity: 0.0528825	Sterimol/B1: 2.46804	Sterimol/B2: 3.59103	Sterimol/B3: 5.38344
Sterimol/B4: 8.00621	Sterimol/L: 18.1147

Surface and Volume Properties
Accessible surface: 678.51	Positive charged surface: 373.791	Negative charged surface: 304.719	Volume: 382.875
Hydrophobic surface: 539.836	Hydrophilic surface: 138.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.