MMsINC Database Search


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MMsINC code: MMs01705305

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1c(n(nc1C)C)C

InChI:

InChI=1/C21H22N4O3S/c1-14-20(15(2)24(3)23-14)22-21(26)17-8-6-9-18(13-17)29(27,28)25-12-11-16-7-4-5-10-19(16)25/h4-10,13H,11-12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.066 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -4.23299	SlogP: 3.39981	Reactive groups: 0

Topological Properties
Globularity: 0.116016	Sterimol/B1: 2.31112	Sterimol/B2: 3.09029	Sterimol/B3: 6.5037
Sterimol/B4: 6.68794	Sterimol/L: 18.4569

Surface and Volume Properties
Accessible surface: 669.198	Positive charged surface: 405.685	Negative charged surface: 263.513	Volume: 377.875
Hydrophobic surface: 564.195	Hydrophilic surface: 105.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.