MMsINC Database Search


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MMsINC code: MMs00215156

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8194 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.54634	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0369311	Sterimol/B1: 2.68327	Sterimol/B2: 2.93289	Sterimol/B3: 4.61568
Sterimol/B4: 5.3408	Sterimol/L: 18.6383

Surface and Volume Properties
Accessible surface: 594.348	Positive charged surface: 365.767	Negative charged surface: 228.581	Volume: 326.375
Hydrophobic surface: 498.773	Hydrophilic surface: 95.575

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.