MMsINC Database Search


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MMsINC code: MMs01053821

Type: Neutral
Formula: C₂₂H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C22H17N5O2S/c28-30(29,19-12-10-18(11-13-19)27-15-3-14-23-27)26-17-8-6-16(7-9-17)22-24-20-4-1-2-5-21(20)25-22/h1-15,26H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2901 kcal/mol

Physical Properties
Molecular Weight: 415.477 g/mol	logS: -6.30599	SlogP: 4.2164	Reactive groups: 0

Topological Properties
Globularity: 0.0873479	Sterimol/B1: 3.19172	Sterimol/B2: 4.65976	Sterimol/B3: 4.94327
Sterimol/B4: 7.90617	Sterimol/L: 17.1696

Surface and Volume Properties
Accessible surface: 669.27	Positive charged surface: 354.004	Negative charged surface: 315.266	Volume: 374.375
Hydrophobic surface: 521	Hydrophilic surface: 148.27

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.