MMsINC Database Search


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MMsINC code: MMs03946941

Type: Neutral
Formula: C₂₂H₁₇N₄O₂S+

SMILES:

S(CC(=O)Nc1ccc[n+]2c1[nH]c(c2)-c1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C22H16N4O2S/c27-20(14-29-22-25-16-9-4-5-11-19(16)28-22)23-17-10-6-12-26-13-18(24-21(17)26)15-7-2-1-3-8-15/h1-13H,14H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.361 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -8.22766	SlogP: 4.2924	Reactive groups: 0

Topological Properties
Globularity: 0.00599987	Sterimol/B1: 2.55461	Sterimol/B2: 2.69434	Sterimol/B3: 2.89195
Sterimol/B4: 10.203	Sterimol/L: 21.2155

Surface and Volume Properties
Accessible surface: 684.888	Positive charged surface: 407.098	Negative charged surface: 277.79	Volume: 369
Hydrophobic surface: 498.165	Hydrophilic surface: 186.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.