MMsINC Database Search


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MMsINC code: MMs00250191

Type: Neutral
Formula: C₂₂H₂₁N₅O₃S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21N5O3S2/c1-30-17-9-7-16(8-10-17)19-20-21(31-25-19)22(24-15-23-20)26-11-13-27(14-12-26)32(28,29)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.22 kcal/mol

Physical Properties
Molecular Weight: 467.574 g/mol	logS: -5.34564	SlogP: 3.2728	Reactive groups: 0

Topological Properties
Globularity: 0.0221802	Sterimol/B1: 3.05623	Sterimol/B2: 4.33434	Sterimol/B3: 4.54654
Sterimol/B4: 4.90301	Sterimol/L: 23.0502

Surface and Volume Properties
Accessible surface: 712.122	Positive charged surface: 483.453	Negative charged surface: 228.668	Volume: 409.5
Hydrophobic surface: 561.94	Hydrophilic surface: 150.182

Pharmacophoric Properties
Hydrogen bond donors: 0	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.