MMsINC Database Search


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MMsINC code: MMs00431262

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1c2c(nc1N1CCN(CC1)C(=O)c1ncoc1-c1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.507 kcal/mol

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

Topological Properties
Globularity: 0.100253	Sterimol/B1: 3.53967	Sterimol/B2: 4.81289	Sterimol/B3: 5.02614
Sterimol/B4: 5.82836	Sterimol/L: 17.6297

Surface and Volume Properties
Accessible surface: 643.145	Positive charged surface: 397.108	Negative charged surface: 246.037	Volume: 372.375
Hydrophobic surface: 518.828	Hydrophilic surface: 124.317

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.