MMsINC Database Search


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MMsINC code: MMs00444544

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccnc1

InChI:

InChI=1/C15H17N3O4S2/c19-15(17-10-12-2-1-3-16-9-12)14-8-13(11-23-14)24(20,21)18-4-6-22-7-5-18/h1-3,8-9,11H,4-7,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6555 kcal/mol

Physical Properties
Molecular Weight: 367.45 g/mol	logS: -2.05248	SlogP: 1.3604	Reactive groups: 0

Topological Properties
Globularity: 0.0622103	Sterimol/B1: 2.46247	Sterimol/B2: 3.32093	Sterimol/B3: 4.71032
Sterimol/B4: 5.61297	Sterimol/L: 18.0918

Surface and Volume Properties
Accessible surface: 587.22	Positive charged surface: 371.389	Negative charged surface: 215.831	Volume: 313.375
Hydrophobic surface: 454.709	Hydrophilic surface: 132.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.