MMsINC Database Search


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MMsINC code: MMs01956438

Type: Neutral
Formula: C₁₉H₁₇N₄O₂S₂+

SMILES:

s1cccc1S(=O)(=O)Nc1nc2c(nc1-[n+]1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C19H17N4O2S2/c1-13-9-10-23(12-14(13)2)19-18(20-15-6-3-4-7-16(15)21-19)22-27(24,25)17-8-5-11-26-17/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)=131.35 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -4.00318	SlogP: 3.38564	Reactive groups: 0

Topological Properties
Globularity: 0.0876839	Sterimol/B1: 2.96239	Sterimol/B2: 4.95366	Sterimol/B3: 5.08442
Sterimol/B4: 7.85997	Sterimol/L: 14.2012

Surface and Volume Properties
Accessible surface: 608.506	Positive charged surface: 326.825	Negative charged surface: 281.681	Volume: 346.875
Hydrophobic surface: 482.751	Hydrophilic surface: 125.755

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.