MMsINC Database Search


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MMsINC code: MMs01646912

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)COC(=O)c1cccnc1N

InChI:

InChI=1/C15H17N3O4S/c1-18(2)23(20,21)12-6-3-5-11(9-12)10-22-15(19)13-7-4-8-17-14(13)16/h3-9H,10H2,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5854 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -2.22207	SlogP: 1.5375	Reactive groups: 0

Topological Properties
Globularity: 0.093683	Sterimol/B1: 2.01173	Sterimol/B2: 3.57075	Sterimol/B3: 4.492
Sterimol/B4: 7.05305	Sterimol/L: 16.969

Surface and Volume Properties
Accessible surface: 573.177	Positive charged surface: 386.647	Negative charged surface: 186.53	Volume: 298.75
Hydrophobic surface: 404.121	Hydrophilic surface: 169.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.