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MMsINC code: MMs02593505

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)N=C1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H20N4OS/c1-21-9-5-8-16(21)14-17-18(24)20-19(25-17)23-12-10-22(11-13-23)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.79 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.44018	SlogP: 3.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0471248	Sterimol/B1: 2.57196	Sterimol/B2: 2.74725	Sterimol/B3: 5.3121
Sterimol/B4: 5.97644	Sterimol/L: 19.329

Surface and Volume Properties
Accessible surface: 607.898	Positive charged surface: 388.663	Negative charged surface: 219.236	Volume: 336.625
Hydrophobic surface: 483.032	Hydrophilic surface: 124.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.