MMsINC Database Search


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MMsINC code: MMs00215155

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C18H19N3O3S/c1-14-3-2-8-20-13-17(19-18(14)20)15-4-6-16(7-5-15)25(22,23)21-9-11-24-12-10-21/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9324 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.23289	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0395007	Sterimol/B1: 1.969	Sterimol/B2: 3.23868	Sterimol/B3: 4.2326
Sterimol/B4: 6.81606	Sterimol/L: 17.5141

Surface and Volume Properties
Accessible surface: 597.179	Positive charged surface: 367.583	Negative charged surface: 229.596	Volume: 325.125
Hydrophobic surface: 507.177	Hydrophilic surface: 90.002

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.