MMsINC Database Search


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MMsINC code: MMs00382565

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S(CC(=O)N1CCCC1)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C19H20N4OS/c24-17(22-11-4-5-12-22)14-25-19-21-16-9-6-10-20-18(16)23(19)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5403 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -5.68751	SlogP: 3.4605	Reactive groups: 0

Topological Properties
Globularity: 0.0524533	Sterimol/B1: 2.22206	Sterimol/B2: 2.46563	Sterimol/B3: 5.06604
Sterimol/B4: 9.96853	Sterimol/L: 16.5659

Surface and Volume Properties
Accessible surface: 621.242	Positive charged surface: 425.576	Negative charged surface: 195.666	Volume: 340.625
Hydrophobic surface: 530.869	Hydrophilic surface: 90.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.