MMsINC Database Search


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MMsINC code: MMs01303420

Type: Neutral
Formula: C₂₀H₁₈N₅O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)C=C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H18N5O2S/c1-3-24-12-13-25(14-24)20-19(21-17-6-4-5-7-18(17)22-20)23-28(26,27)16-10-8-15(2)9-11-16/h3-14H,1H2,2H3,(H,21,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.642 kcal/mol

Physical Properties
Molecular Weight: 392.463 g/mol	logS: -3.89705	SlogP: 2.91772	Reactive groups: 0

Topological Properties
Globularity: 0.11344	Sterimol/B1: 2.22459	Sterimol/B2: 3.23649	Sterimol/B3: 6.76579
Sterimol/B4: 9.60985	Sterimol/L: 16.7212

Surface and Volume Properties
Accessible surface: 626.321	Positive charged surface: 377.782	Negative charged surface: 248.538	Volume: 355.5
Hydrophobic surface: 419.661	Hydrophilic surface: 206.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.