MMsINC Database Search


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MMsINC code: MMs02837813

Type: Neutral
Formula: C₂₀H₁₄ClN₅O₄S

SMILES:

ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C20H14ClN5O4S/c21-16-17(19(28)26(18(16)27)14-5-2-1-3-6-14)24-13-7-9-15(10-8-13)31(29,30)25-20-22-11-4-12-23-20/h1-12,24H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8189 kcal/mol

Physical Properties
Molecular Weight: 455.882 g/mol	logS: -6.17657	SlogP: 2.822	Reactive groups: 1

Topological Properties
Globularity: 0.136481	Sterimol/B1: 3.18813	Sterimol/B2: 4.12746	Sterimol/B3: 7.00354
Sterimol/B4: 7.69699	Sterimol/L: 16.5476

Surface and Volume Properties
Accessible surface: 659.721	Positive charged surface: 329.804	Negative charged surface: 329.917	Volume: 370.625
Hydrophobic surface: 472.016	Hydrophilic surface: 187.705

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: 0

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Ions/Tautomers related molecules: no related molecules available.