MMsINC Database Search


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MMsINC code: MMs00382786

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1nc2cccnc2n1C

InChI:

InChI=1/C22H20N4O2S/c1-26-21-19(8-5-13-23-21)25-22(26)29-15-20(27)24-17-9-11-18(12-10-17)28-14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.685 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -7.11536	SlogP: 4.9037	Reactive groups: 0

Topological Properties
Globularity: 0.0153622	Sterimol/B1: 1.969	Sterimol/B2: 3.25224	Sterimol/B3: 3.49898
Sterimol/B4: 7.22973	Sterimol/L: 24.6497

Surface and Volume Properties
Accessible surface: 716.401	Positive charged surface: 461.052	Negative charged surface: 255.35	Volume: 380.875
Hydrophobic surface: 599.25	Hydrophilic surface: 117.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.