MMsINC Database Search


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MMsINC code: MMs01955707

Type: Neutral
Formula: C₁₉H₁₇N₄O₂S₂+

SMILES:

s1cccc1S(=O)(=O)Nc1nc2c(nc1-[n+]1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C19H17N4O2S2/c1-13-10-14(2)12-23(11-13)19-18(20-15-6-3-4-7-16(15)21-19)22-27(24,25)17-8-5-9-26-17/h3-12H,1-2H3,(H,20,22)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.198 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -3.68973	SlogP: 3.38564	Reactive groups: 0

Topological Properties
Globularity: 0.106417	Sterimol/B1: 2.53092	Sterimol/B2: 3.68531	Sterimol/B3: 5.46914
Sterimol/B4: 9.13577	Sterimol/L: 13.8744

Surface and Volume Properties
Accessible surface: 605.81	Positive charged surface: 326.98	Negative charged surface: 278.829	Volume: 349.375
Hydrophobic surface: 483.803	Hydrophilic surface: 122.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.