MMsINC Database Search


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MMsINC code: MMs02540492

Type: Neutral
Formula: C₂₂H₂₁N₅O₃S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)c12)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.859 kcal/mol

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

Topological Properties
Globularity: 0.0363327	Sterimol/B1: 2.20914	Sterimol/B2: 3.98047	Sterimol/B3: 5.47277
Sterimol/B4: 6.57303	Sterimol/L: 22.9669

Surface and Volume Properties
Accessible surface: 706.759	Positive charged surface: 483.541	Negative charged surface: 223.218	Volume: 409
Hydrophobic surface: 558.597	Hydrophilic surface: 148.162

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.