MMsINC Database Search


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MMsINC code: MMs01575695

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)N(Cc1ccccc1C)C)c1oc(nn1)-c1cc2OCOc2cc1

InChI:

InChI=1/C20H19N3O4S/c1-13-5-3-4-6-15(13)10-23(2)18(24)11-28-20-22-21-19(27-20)14-7-8-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2426 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -7.23855	SlogP: 3.79082	Reactive groups: 0

Topological Properties
Globularity: 0.0406732	Sterimol/B1: 3.15622	Sterimol/B2: 3.38094	Sterimol/B3: 4.73859
Sterimol/B4: 5.95424	Sterimol/L: 22.0135

Surface and Volume Properties
Accessible surface: 669.218	Positive charged surface: 399.274	Negative charged surface: 269.943	Volume: 361.25
Hydrophobic surface: 476.263	Hydrophilic surface: 192.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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.