MMsINC Database Search


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MMsINC code: MMs00215157

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

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

InChI:

InChI=1/C18H19N3O3S/c1-14-2-7-18-19-17(13-20(18)12-14)15-3-5-16(6-4-15)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)=74.8035 kcal/mol

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

Topological Properties
Globularity: 0.0370878	Sterimol/B1: 2.82552	Sterimol/B2: 2.89792	Sterimol/B3: 4.62185
Sterimol/B4: 5.29661	Sterimol/L: 18.6418

Surface and Volume Properties
Accessible surface: 594.485	Positive charged surface: 364.464	Negative charged surface: 230.021	Volume: 327
Hydrophobic surface: 498.121	Hydrophilic surface: 96.364

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.