MMsINC Database Search


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MMsINC code: MMs00399882

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(CC(=O)N(CC)CC)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H22N4OS/c1-4-23(5-2)18(24)12-25-17-9-7-14(11-20-17)19-21-15-8-6-13(3)10-16(15)22-19/h6-11H,4-5,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3295 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -5.75968	SlogP: 3.89382	Reactive groups: 0

Topological Properties
Globularity: 0.0183806	Sterimol/B1: 2.06119	Sterimol/B2: 2.46208	Sterimol/B3: 4.73084
Sterimol/B4: 7.66585	Sterimol/L: 20.9122

Surface and Volume Properties
Accessible surface: 655.522	Positive charged surface: 420.274	Negative charged surface: 235.248	Volume: 347.625
Hydrophobic surface: 503.959	Hydrophilic surface: 151.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.