MMsINC Database Search


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MMsINC code: MMs03681859

Type: Neutral
Formula: C₂₁H₂₀N₃O₃S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1[nH]c2[n+](c1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C21H19N3O3S/c1-2-27-18-10-12-19(13-11-18)28(25,26)23-17-8-6-16(7-9-17)20-15-24-14-4-3-5-21(24)22-20/h3-15,23H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1853 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -6.01751	SlogP: 3.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0545813	Sterimol/B1: 2.15493	Sterimol/B2: 3.52309	Sterimol/B3: 3.80357
Sterimol/B4: 9.87026	Sterimol/L: 18.1949

Surface and Volume Properties
Accessible surface: 655.265	Positive charged surface: 415.714	Negative charged surface: 239.551	Volume: 366.375
Hydrophobic surface: 473.808	Hydrophilic surface: 181.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.