MMsINC Database Search


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MMsINC code: MMs02193197

Type: Neutral
Formula: C₁₉H₁₇BrN₄O₃S

SMILES:

Brc1cc(\C=N\c2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)c(O)cc1

InChI:

InChI=1/C19H17BrN4O3S/c1-12-9-13(2)23-19(22-12)24-28(26,27)17-6-4-16(5-7-17)21-11-14-10-15(20)3-8-18(14)25/h3-11,25H,1-2H3,(H,22,23,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5087 kcal/mol

Physical Properties
Molecular Weight: 461.34 g/mol	logS: -5.83128	SlogP: 4.11294	Reactive groups: 0

Topological Properties
Globularity: 0.0834902	Sterimol/B1: 2.39427	Sterimol/B2: 3.09337	Sterimol/B3: 5.26331
Sterimol/B4: 8.25501	Sterimol/L: 19.0855

Surface and Volume Properties
Accessible surface: 667.665	Positive charged surface: 332.103	Negative charged surface: 335.562	Volume: 371.25
Hydrophobic surface: 510.052	Hydrophilic surface: 157.613

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: 1

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Ions/Tautomers related molecules: no related molecules available.