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MMsINC code: MMs00242984

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)Nc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C21H23N3O4S2/c25-29(26,23-20-9-5-7-17-8-6-14-22-21(17)20)18-10-12-19(13-11-18)30(27,28)24-15-3-1-2-4-16-24/h5-14,23H,1-4,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7601 kcal/mol

Physical Properties
Molecular Weight: 445.564 g/mol	logS: -4.50474	SlogP: 3.6003	Reactive groups: 0

Topological Properties
Globularity: 0.123438	Sterimol/B1: 2.92043	Sterimol/B2: 3.37696	Sterimol/B3: 6.8254
Sterimol/B4: 7.1637	Sterimol/L: 17.029

Surface and Volume Properties
Accessible surface: 655.5	Positive charged surface: 387.099	Negative charged surface: 263.248	Volume: 389.375
Hydrophobic surface: 517.775	Hydrophilic surface: 137.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.