MMsINC Database Search


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MMsINC code: MMs02837816

Type: Neutral
Formula: C₂₁H₁₆ClN₅O₄S

SMILES:

ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(ccc1)C

InChI:

InChI=1/C21H16ClN5O4S/c1-13-4-2-5-15(12-13)27-19(28)17(22)18(20(27)29)25-14-6-8-16(9-7-14)32(30,31)26-21-23-10-3-11-24-21/h2-12,25H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3155 kcal/mol

Physical Properties
Molecular Weight: 469.909 g/mol	logS: -6.65049	SlogP: 3.13042	Reactive groups: 1

Topological Properties
Globularity: 0.113762	Sterimol/B1: 4.12225	Sterimol/B2: 5.11536	Sterimol/B3: 5.92114
Sterimol/B4: 7.21699	Sterimol/L: 17.6083

Surface and Volume Properties
Accessible surface: 689.498	Positive charged surface: 354.443	Negative charged surface: 335.055	Volume: 389.25
Hydrophobic surface: 504.336	Hydrophilic surface: 185.162

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.