MMsINC Database Search


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MMsINC code: MMs02610254

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N2CCC(O)CC2)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7503 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -4.05451	SlogP: 3.53662	Reactive groups: 0

Topological Properties
Globularity: 0.0170688	Sterimol/B1: 1.99206	Sterimol/B2: 2.91536	Sterimol/B3: 3.29551
Sterimol/B4: 8.40841	Sterimol/L: 19.1175

Surface and Volume Properties
Accessible surface: 611.668	Positive charged surface: 396.444	Negative charged surface: 209.631	Volume: 335.25
Hydrophobic surface: 505.054	Hydrophilic surface: 106.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.