MMsINC Database Search


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MMsINC code: MMs00867826

Type: Neutral
Formula: C₁₇H₂₂N₄O₄S

SMILES:

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

InChI:

InChI=1/C17H22N4O4S/c1-4-5-10-25-17(22)20-14-6-8-15(9-7-14)26(23,24)21-16-11-12(2)18-13(3)19-16/h6-9,11H,4-5,10H2,1-3H3,(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)=9.60233 kcal/mol

Physical Properties
Molecular Weight: 378.453 g/mol	logS: -3.88963	SlogP: 3.24284	Reactive groups: 0

Topological Properties
Globularity: 0.0546282	Sterimol/B1: 3.70209	Sterimol/B2: 3.74343	Sterimol/B3: 4.6899
Sterimol/B4: 6.89763	Sterimol/L: 19.6209

Surface and Volume Properties
Accessible surface: 657.339	Positive charged surface: 417.676	Negative charged surface: 239.662	Volume: 343.5
Hydrophobic surface: 463.877	Hydrophilic surface: 193.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.