MMsINC Database Search


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MMsINC code: MMs00245571

Type: Neutral
Formula: C₂₁H₂₈N₄O₄S

SMILES:

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

InChI:

InChI=1/C21H28N4O4S/c1-15(2)21(26)24-13-9-17(10-14-24)20-22-19(23-29-20)16-5-7-18(8-6-16)30(27,28)25-11-3-4-12-25/h5-8,15,17H,3-4,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9076 kcal/mol

Physical Properties
Molecular Weight: 432.545 g/mol	logS: -4.58912	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0354619	Sterimol/B1: 3.54205	Sterimol/B2: 4.02549	Sterimol/B3: 4.19895
Sterimol/B4: 4.9079	Sterimol/L: 22.2259

Surface and Volume Properties
Accessible surface: 709.54	Positive charged surface: 469.188	Negative charged surface: 240.352	Volume: 400.625
Hydrophobic surface: 540.935	Hydrophilic surface: 168.605

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.