MMsINC Database Search


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MMsINC code: MMs01511678

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₅S

SMILES:

Clc1ncc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C20H18ClN3O5S/c1-28-13-7-9-17(18(11-13)29-2)23-20(25)15-5-3-4-6-16(15)24-30(26,27)14-8-10-19(21)22-12-14/h3-12,24H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.496 kcal/mol

Physical Properties
Molecular Weight: 447.899 g/mol	logS: -4.90488	SlogP: 3.8053	Reactive groups: 0

Topological Properties
Globularity: 0.0966874	Sterimol/B1: 2.28856	Sterimol/B2: 4.18013	Sterimol/B3: 6.24424
Sterimol/B4: 9.0531	Sterimol/L: 14.9215

Surface and Volume Properties
Accessible surface: 675.855	Positive charged surface: 382.851	Negative charged surface: 293.004	Volume: 378.875
Hydrophobic surface: 540.911	Hydrophilic surface: 134.944

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.