MMsINC Database Search


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MMsINC code: MMs01292481

Type: Neutral
Formula: C₁₉H₁₈N₅O₂S+

SMILES:

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

InChI:

InChI=1/C19H18N5O2S/c1-14-7-9-15(10-8-14)27(25,26)22-18-19(24-12-11-23(2)13-24)21-17-6-4-3-5-16(17)20-18/h3-13H,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)=99.6733 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -3.63407	SlogP: 2.71342	Reactive groups: 0

Topological Properties
Globularity: 0.126162	Sterimol/B1: 2.24485	Sterimol/B2: 3.47939	Sterimol/B3: 6.72546
Sterimol/B4: 8.96823	Sterimol/L: 15.7698

Surface and Volume Properties
Accessible surface: 610.018	Positive charged surface: 399.12	Negative charged surface: 210.898	Volume: 345.125
Hydrophobic surface: 433.486	Hydrophilic surface: 176.532

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.