MMsINC Database Search


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MMsINC code: MMs02837818

Type: Neutral
Formula: C₂₁H₁₆ClN₅O₄S

SMILES:

ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H16ClN5O4S/c22-17-18(20(29)27(19(17)28)13-14-5-2-1-3-6-14)25-15-7-9-16(10-8-15)32(30,31)26-21-23-11-4-12-24-21/h1-12,25H,13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1377 kcal/mol

Physical Properties
Molecular Weight: 469.909 g/mol	logS: -6.12061	SlogP: 3.084	Reactive groups: 1

Topological Properties
Globularity: 0.152508	Sterimol/B1: 2.5345	Sterimol/B2: 3.51731	Sterimol/B3: 6.60406
Sterimol/B4: 9.16256	Sterimol/L: 14.3695

Surface and Volume Properties
Accessible surface: 674.769	Positive charged surface: 355.269	Negative charged surface: 319.499	Volume: 391
Hydrophobic surface: 477.475	Hydrophilic surface: 197.294

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.