MMsINC Database Search


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MMsINC code: MMs00245573

Type: Neutral
Formula: C₂₁H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)C1CC1

InChI:

InChI=1/C21H26N4O4S/c26-21(17-3-4-17)24-13-9-16(10-14-24)20-22-19(23-29-20)15-5-7-18(8-6-15)30(27,28)25-11-1-2-12-25/h5-8,16-17H,1-4,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8615 kcal/mol

Physical Properties
Molecular Weight: 430.529 g/mol	logS: -4.48708	SlogP: 2.6371	Reactive groups: 0

Topological Properties
Globularity: 0.0420688	Sterimol/B1: 2.44637	Sterimol/B2: 3.26466	Sterimol/B3: 5.34771
Sterimol/B4: 5.41505	Sterimol/L: 21.5581

Surface and Volume Properties
Accessible surface: 707.502	Positive charged surface: 465.713	Negative charged surface: 241.789	Volume: 391.75
Hydrophobic surface: 539.387	Hydrophilic surface: 168.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.