MMsINC Database Search


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MMsINC code: MMs01515082

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N4O3S/c1-3-24(4-2)28(26,27)17-9-7-8-15(12-17)20(25)23-22-14-16-13-21-19-11-6-5-10-18(16)19/h5-14,21H,3-4H2,1-2H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9654 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.39603	SlogP: 2.9623	Reactive groups: 0

Topological Properties
Globularity: 0.0297456	Sterimol/B1: 2.33691	Sterimol/B2: 3.1527	Sterimol/B3: 5.4558
Sterimol/B4: 7.43521	Sterimol/L: 20.0777

Surface and Volume Properties
Accessible surface: 668.058	Positive charged surface: 376.988	Negative charged surface: 285.792	Volume: 374.25
Hydrophobic surface: 451.379	Hydrophilic surface: 216.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.