MMsINC Database Search


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MMsINC code: MMs01265344

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H20N4O4S/c25-19(14-28-20-17-8-4-5-9-18(17)21-15-22-20)23-10-12-24(13-11-23)29(26,27)16-6-2-1-3-7-16/h1-9,15H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0881 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.41938	SlogP: 1.5417	Reactive groups: 0

Topological Properties
Globularity: 0.0655905	Sterimol/B1: 2.29614	Sterimol/B2: 3.70295	Sterimol/B3: 5.83805
Sterimol/B4: 6.23539	Sterimol/L: 19.5759

Surface and Volume Properties
Accessible surface: 660.593	Positive charged surface: 402.459	Negative charged surface: 252.85	Volume: 366.375
Hydrophobic surface: 502.549	Hydrophilic surface: 158.044

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.