MMsINC Database Search


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MMsINC code: MMs00236803

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(CC(=O)NC(C)C)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C19H22N4OS/c1-11(2)21-17(24)10-25-18-6-5-14(9-20-18)19-22-15-7-12(3)13(4)8-16(15)23-19/h5-9,11H,10H2,1-4H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.165 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -6.33959	SlogP: 3.85844	Reactive groups: 0

Topological Properties
Globularity: 0.0111798	Sterimol/B1: 2.36019	Sterimol/B2: 3.23345	Sterimol/B3: 3.37444
Sterimol/B4: 7.4771	Sterimol/L: 21.4014

Surface and Volume Properties
Accessible surface: 659.558	Positive charged surface: 422.849	Negative charged surface: 236.709	Volume: 344.5
Hydrophobic surface: 499.102	Hydrophilic surface: 160.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.