MMsINC Database Search


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MMsINC code: MMs00431276

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1c2c(nc1N1CCN(CC1)C(=O)c1ncoc1-c1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.39 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.41901	SlogP: 4.22212	Reactive groups: 0

Topological Properties
Globularity: 0.0690764	Sterimol/B1: 2.05816	Sterimol/B2: 3.43761	Sterimol/B3: 5.05095
Sterimol/B4: 9.32977	Sterimol/L: 19.8548

Surface and Volume Properties
Accessible surface: 650.916	Positive charged surface: 407.899	Negative charged surface: 243.017	Volume: 375.75
Hydrophobic surface: 524.484	Hydrophilic surface: 126.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.