MMsINC Database Search


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MMsINC code: MMs02742751

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(CC(=O)c1cc(OC)ccc1OC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H19N3O5S/c1-4-25-16(22)12-8-19-17(20-15(12)18)26-9-13(21)11-7-10(23-2)5-6-14(11)24-3/h5-8H,4,9H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0137 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -4.85197	SlogP: 2.2277	Reactive groups: 0

Topological Properties
Globularity: 0.00699677	Sterimol/B1: 2.42335	Sterimol/B2: 2.54626	Sterimol/B3: 3.67198
Sterimol/B4: 8.4546	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 657.46	Positive charged surface: 485.908	Negative charged surface: 171.552	Volume: 336.125
Hydrophobic surface: 432.553	Hydrophilic surface: 224.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.