MMsINC Database Search


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MMsINC code: MMs02745817

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(Cc1occ(n1)C(=O)N1CCOCC1)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C17H17N3O4S/c1-11-3-2-4-13-15(11)19-17(24-13)25-10-14-18-12(9-23-14)16(21)20-5-7-22-8-6-20/h2-4,9H,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9155 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -4.69729	SlogP: 3.15532	Reactive groups: 0

Topological Properties
Globularity: 0.0531048	Sterimol/B1: 2.36522	Sterimol/B2: 2.6844	Sterimol/B3: 5.57192
Sterimol/B4: 6.67873	Sterimol/L: 18.138

Surface and Volume Properties
Accessible surface: 614.583	Positive charged surface: 395.718	Negative charged surface: 218.865	Volume: 320.125
Hydrophobic surface: 464.877	Hydrophilic surface: 149.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.