MMsINC Database Search


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MMsINC code: MMs02168950

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NC1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C19H21N3O2S/c20-14-16-6-8-19(9-7-16)25(23,24)21-18-10-12-22(13-11-18)15-17-4-2-1-3-5-17/h1-9,18,21H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8587 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.79196	SlogP: 2.76758	Reactive groups: 0

Topological Properties
Globularity: 0.097128	Sterimol/B1: 3.42482	Sterimol/B2: 4.71872	Sterimol/B3: 4.90619
Sterimol/B4: 5.47578	Sterimol/L: 18.2011

Surface and Volume Properties
Accessible surface: 608.243	Positive charged surface: 355.153	Negative charged surface: 253.09	Volume: 335
Hydrophobic surface: 447.613	Hydrophilic surface: 160.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02168951
MAYBRIDGE-ZINC04336832