MMsINC Database Search


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MMsINC code: MMs01244303

Type: Neutral
Formula: C₂₀H₁₇N₄O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1cc(ccc1)C)cccc2)c1ccccc1

InChI:

InChI=1/C20H17N4O2S/c1-15-8-7-13-24(14-15)20-19(21-17-11-5-6-12-18(17)22-20)23-27(25,26)16-9-3-2-4-10-16/h2-14H,1H3,(H,21,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.025 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -3.56425	SlogP: 3.01572	Reactive groups: 0

Topological Properties
Globularity: 0.102138	Sterimol/B1: 3.7077	Sterimol/B2: 4.64723	Sterimol/B3: 5.7266
Sterimol/B4: 7.13883	Sterimol/L: 14.6111

Surface and Volume Properties
Accessible surface: 598.352	Positive charged surface: 327.376	Negative charged surface: 270.976	Volume: 340.25
Hydrophobic surface: 478.297	Hydrophilic surface: 120.055

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.