MMsINC Database Search


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MMsINC code: MMs00267547

Type: Neutral
Formula: C₁₇H₂₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COCCOC)cc1

InChI:

InChI=1/C17H22N4O5S/c1-12-10-16(19-13(2)18-12)21-27(23,24)15-6-4-14(5-7-15)20-17(22)11-26-9-8-25-3/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9774 kcal/mol

Physical Properties
Molecular Weight: 394.452 g/mol	logS: -3.05389	SlogP: 1.49574	Reactive groups: 0

Topological Properties
Globularity: 0.0571379	Sterimol/B1: 2.33587	Sterimol/B2: 3.61769	Sterimol/B3: 6.30887
Sterimol/B4: 6.71123	Sterimol/L: 20.801

Surface and Volume Properties
Accessible surface: 682.674	Positive charged surface: 463.933	Negative charged surface: 218.741	Volume: 352.5
Hydrophobic surface: 508.569	Hydrophilic surface: 174.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.