MMsINC Database Search


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MMsINC code: MMs03210653

Type: Neutral
Formula: C₂₀H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2ccc(N)c4)cc(N)cc3)cc1)C

InChI:

InChI=1/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-18(16)24-19-11-13(22)3-9-17(19)20/h2-11,25H,21-22H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.067 kcal/mol

Physical Properties
Molecular Weight: 393.471 g/mol	logS: -4.72016	SlogP: 3.6675	Reactive groups: 0

Topological Properties
Globularity: 0.108465	Sterimol/B1: 4.05828	Sterimol/B2: 4.50137	Sterimol/B3: 6.55217
Sterimol/B4: 7.01061	Sterimol/L: 15.295

Surface and Volume Properties
Accessible surface: 629.406	Positive charged surface: 378.105	Negative charged surface: 245.616	Volume: 355.875
Hydrophobic surface: 375.306	Hydrophilic surface: 254.1

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.