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MMsINC code: MMs02161449

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

S1N(c2c(cc(S(=O)(=O)Nc3ccccc3N3CCCCC3)cc2)C1=O)C

InChI:

InChI=1/C19H21N3O3S2/c1-21-17-10-9-14(13-15(17)19(23)26-21)27(24,25)20-16-7-3-4-8-18(16)22-11-5-2-6-12-22/h3-4,7-10,13,20H,2,5-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.448 kcal/mol

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -5.03226	SlogP: 3.7159	Reactive groups: 0

Topological Properties
Globularity: 0.204534	Sterimol/B1: 2.30852	Sterimol/B2: 3.43711	Sterimol/B3: 6.55372
Sterimol/B4: 8.47381	Sterimol/L: 14.64

Surface and Volume Properties
Accessible surface: 600.854	Positive charged surface: 365.656	Negative charged surface: 235.198	Volume: 356
Hydrophobic surface: 472.005	Hydrophilic surface: 128.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.