MMsINC Database Search


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MMsINC code: MMs00896886

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(CC(=O)c1cc(O)c(O)cc1)c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O4S/c1-26-9-8-20-18-13-4-2-3-5-14(13)21-19(22-18)27-11-17(25)12-6-7-15(23)16(24)10-12/h2-7,10,23-24H,8-9,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5657 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -5.38327	SlogP: 3.0743	Reactive groups: 0

Topological Properties
Globularity: 0.00975671	Sterimol/B1: 2.43717	Sterimol/B2: 3.04313	Sterimol/B3: 3.56598
Sterimol/B4: 8.12901	Sterimol/L: 20.2521

Surface and Volume Properties
Accessible surface: 666.305	Positive charged surface: 432.153	Negative charged surface: 229.554	Volume: 350.375
Hydrophobic surface: 445.731	Hydrophilic surface: 220.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.