MMsINC Database Search


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MMsINC code: MMs03448167

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

S\1CC(O)(N(CC)/C/1=N/Cc1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H23N3OS/c1-3-15-8-10-16(11-9-15)19(23)14-24-18(22(19)4-2)21-13-17-7-5-6-12-20-17/h5-12,23H,3-4,13-14H2,1-2H3/b21-18+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.376 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -4.54892	SlogP: 3.99187	Reactive groups: 0

Topological Properties
Globularity: 0.0945682	Sterimol/B1: 2.21569	Sterimol/B2: 3.4328	Sterimol/B3: 5.67163
Sterimol/B4: 7.84155	Sterimol/L: 16.9267

Surface and Volume Properties
Accessible surface: 605.715	Positive charged surface: 378.299	Negative charged surface: 227.417	Volume: 337.375
Hydrophobic surface: 459.305	Hydrophilic surface: 146.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.