MMsINC Database Search


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MMsINC code: MMs02913464

Type: Neutral
Formula: C₁₉H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(OC(=O)C)cc2)cc1

InChI:

InChI=1/C19H16N4O5S/c1-13(24)28-16-7-3-14(4-8-16)18(25)22-15-5-9-17(10-6-15)29(26,27)23-19-20-11-2-12-21-19/h2-12H,1H3,(H,22,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3973 kcal/mol

Physical Properties
Molecular Weight: 412.426 g/mol	logS: -4.87483	SlogP: 2.455	Reactive groups: 0

Topological Properties
Globularity: 0.0259231	Sterimol/B1: 3.45465	Sterimol/B2: 3.66025	Sterimol/B3: 4.30652
Sterimol/B4: 6.24535	Sterimol/L: 20.4826

Surface and Volume Properties
Accessible surface: 655.271	Positive charged surface: 369.929	Negative charged surface: 285.342	Volume: 352.375
Hydrophobic surface: 462.701	Hydrophilic surface: 192.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.