MMsINC Database Search


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MMsINC code: MMs01065690

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H19N3O2S/c1-15-3-5-16(6-4-15)11-13-20-24(22,23)18-9-7-17(8-10-18)21-14-2-12-19-21/h2-10,12,14,20H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4662 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.68006	SlogP: 2.70169	Reactive groups: 0

Topological Properties
Globularity: 0.0695081	Sterimol/B1: 2.50131	Sterimol/B2: 3.67934	Sterimol/B3: 3.85
Sterimol/B4: 9.14018	Sterimol/L: 17.0586

Surface and Volume Properties
Accessible surface: 610.716	Positive charged surface: 333.084	Negative charged surface: 277.632	Volume: 323.25
Hydrophobic surface: 494.157	Hydrophilic surface: 116.559

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.