MMsINC Database Search


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MMsINC code: MMs02108680

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(N2CCCC2)c1)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C20H20N4O2S/c25-27(26,18-8-2-1-3-9-18)15-17-13-19(24-11-4-5-12-24)23-20(22-17)16-7-6-10-21-14-16/h1-3,6-10,13-14H,4-5,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.847 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.56782	SlogP: 3.3791	Reactive groups: 0

Topological Properties
Globularity: 0.035013	Sterimol/B1: 2.9752	Sterimol/B2: 3.43728	Sterimol/B3: 5.81549
Sterimol/B4: 7.64406	Sterimol/L: 16.6076

Surface and Volume Properties
Accessible surface: 634.051	Positive charged surface: 408.853	Negative charged surface: 220.204	Volume: 353
Hydrophobic surface: 531.272	Hydrophilic surface: 102.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.