MMsINC Database Search


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MMsINC code: MMs02094453

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(Cc1nc(nc(N2CCOCC2)c1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C20H20N4OS/c1-2-4-18(5-3-1)26-15-17-14-19(24-10-12-25-13-11-24)23-20(22-17)16-6-8-21-9-7-16/h1-9,14H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.821 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -5.18763	SlogP: 3.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0569509	Sterimol/B1: 3.4976	Sterimol/B2: 4.22396	Sterimol/B3: 5.53182
Sterimol/B4: 8.22139	Sterimol/L: 17.0382

Surface and Volume Properties
Accessible surface: 642.188	Positive charged surface: 438.734	Negative charged surface: 197.758	Volume: 350.875
Hydrophobic surface: 544.827	Hydrophilic surface: 97.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.