MMsINC Database Search


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MMsINC code: MMs02893091

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N\N=C\c2ccc(O)cc2)cc1

InChI:

InChI=1/C20H16ClN3O4S/c21-15-7-11-17(12-8-15)29(27,28)24-19-4-2-1-3-18(19)20(26)23-22-13-14-5-9-16(25)10-6-14/h1-13,24-25H,(H,23,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.35 kcal/mol

Physical Properties
Molecular Weight: 429.884 g/mol	logS: -5.57233	SlogP: 3.6103	Reactive groups: 0

Topological Properties
Globularity: 0.0926279	Sterimol/B1: 2.32855	Sterimol/B2: 5.0155	Sterimol/B3: 5.35792
Sterimol/B4: 9.10867	Sterimol/L: 17.1907

Surface and Volume Properties
Accessible surface: 673.386	Positive charged surface: 325.123	Negative charged surface: 348.264	Volume: 365.625
Hydrophobic surface: 488.059	Hydrophilic surface: 185.327

Pharmacophoric Properties
Hydrogen bond donors: 3	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.