MMsINC Database Search


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MMsINC code: MMs01438965

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

S1c2c(N3C1=NC(=CC3=O)COC(=O)c1cccnc1OCC)cccc2

InChI:

InChI=1/C19H15N3O4S/c1-2-25-17-13(6-5-9-20-17)18(24)26-11-12-10-16(23)22-14-7-3-4-8-15(14)27-19(22)21-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3867 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -4.92054	SlogP: 3.0295	Reactive groups: 0

Topological Properties
Globularity: 0.0314872	Sterimol/B1: 2.1779	Sterimol/B2: 3.61123	Sterimol/B3: 4.04271
Sterimol/B4: 7.51387	Sterimol/L: 20.0059

Surface and Volume Properties
Accessible surface: 638.672	Positive charged surface: 388.777	Negative charged surface: 249.895	Volume: 337
Hydrophobic surface: 458.244	Hydrophilic surface: 180.428

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.