MMsINC Database Search


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MMsINC code: MMs00416726

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C19H15N3O3S/c23-18(21-14-6-7-16-17(10-14)25-12-24-16)11-26-19-20-9-8-15(22-19)13-4-2-1-3-5-13/h1-10H,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3273 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -6.25759	SlogP: 3.6031	Reactive groups: 0

Topological Properties
Globularity: 0.00751561	Sterimol/B1: 2.55208	Sterimol/B2: 3.06595	Sterimol/B3: 3.32457
Sterimol/B4: 6.38988	Sterimol/L: 21.7832

Surface and Volume Properties
Accessible surface: 621.802	Positive charged surface: 370.706	Negative charged surface: 245.561	Volume: 327.75
Hydrophobic surface: 462.698	Hydrophilic surface: 159.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.