MMsINC Database Search


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MMsINC code: MMs01997954

Type: Neutral
Formula: C₁₆H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C=2OCCOC=2)cc1

InChI:

InChI=1/C16H16N4O5S/c1-11-6-7-17-16(18-11)20-26(22,23)13-4-2-12(3-5-13)19-15(21)14-10-24-8-9-25-14/h2-7,10H,8-9H2,1H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8413 kcal/mol

Physical Properties
Molecular Weight: 376.393 g/mol	logS: -3.59548	SlogP: 1.41252	Reactive groups: 0

Topological Properties
Globularity: 0.0662386	Sterimol/B1: 2.43975	Sterimol/B2: 2.50853	Sterimol/B3: 5.50081
Sterimol/B4: 8.68464	Sterimol/L: 17.2368

Surface and Volume Properties
Accessible surface: 601.07	Positive charged surface: 365.075	Negative charged surface: 235.996	Volume: 319.875
Hydrophobic surface: 430.503	Hydrophilic surface: 170.567

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.