MMsINC Database Search


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MMsINC code: MMs02661262

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)Nc1ccccc1

InChI:

InChI=1/C15H19N3O2S/c1-3-18(4-2)21(19,20)14-10-11-15(16-12-14)17-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8151 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -2.6263	SlogP: 2.8557	Reactive groups: 0

Topological Properties
Globularity: 0.0803243	Sterimol/B1: 2.38342	Sterimol/B2: 2.54518	Sterimol/B3: 5.37838
Sterimol/B4: 6.7787	Sterimol/L: 15.8924

Surface and Volume Properties
Accessible surface: 539.539	Positive charged surface: 324.738	Negative charged surface: 214.8	Volume: 291.875
Hydrophobic surface: 416.047	Hydrophilic surface: 123.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.