MMsINC Database Search


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MMsINC code: MMs02837817

Type: Neutral
Formula: C₂₁H₁₆ClN₅O₄S

SMILES:

ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1C

InChI:

InChI=1/C21H16ClN5O4S/c1-13-5-2-3-6-16(13)27-19(28)17(22)18(20(27)29)25-14-7-9-15(10-8-14)32(30,31)26-21-23-11-4-12-24-21/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)=73.4674 kcal/mol

Physical Properties
Molecular Weight: 469.909 g/mol	logS: -6.33704	SlogP: 3.13042	Reactive groups: 1

Topological Properties
Globularity: 0.10144	Sterimol/B1: 4.28486	Sterimol/B2: 4.66045	Sterimol/B3: 5.9528
Sterimol/B4: 6.53097	Sterimol/L: 17.1845

Surface and Volume Properties
Accessible surface: 686.32	Positive charged surface: 342.552	Negative charged surface: 343.768	Volume: 392.625
Hydrophobic surface: 499.91	Hydrophilic surface: 186.41

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.