MMsINC Database Search


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MMsINC code: MMs01596876

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1C)-c1ccccc1C

InChI:

InChI=1/C20H20N4OS/c1-14-7-3-5-9-16(14)19-21-22-20(23(19)2)26-13-18(25)24-12-11-15-8-4-6-10-17(15)24/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.857 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -6.73442	SlogP: 3.83109	Reactive groups: 0

Topological Properties
Globularity: 0.0275997	Sterimol/B1: 2.32271	Sterimol/B2: 3.23061	Sterimol/B3: 4.46811
Sterimol/B4: 6.95934	Sterimol/L: 18.3959

Surface and Volume Properties
Accessible surface: 622.04	Positive charged surface: 380.608	Negative charged surface: 241.432	Volume: 350
Hydrophobic surface: 525.717	Hydrophilic surface: 96.323

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.