MMsINC Database Search


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MMsINC code: MMs01053977

Type: Neutral
Formula: C₁₅H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1c(C(OCC)=O)c(n(C)c1C)C

InChI:

InChI=1/C15H19N3O4S/c1-5-22-15(19)13-10(2)18(4)11(3)14(13)23(20,21)17-12-8-6-7-9-16-12/h6-9H,5H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0814 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -1.77279	SlogP: 2.37364	Reactive groups: 0

Topological Properties
Globularity: 0.240037	Sterimol/B1: 2.97186	Sterimol/B2: 4.0169	Sterimol/B3: 4.70932
Sterimol/B4: 8.08567	Sterimol/L: 12.4283

Surface and Volume Properties
Accessible surface: 529.908	Positive charged surface: 330.924	Negative charged surface: 198.983	Volume: 306.125
Hydrophobic surface: 401.324	Hydrophilic surface: 128.584

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.