MMsINC Database Search


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MMsINC code: MMs02199900

Type: Neutral
Formula: C₁₈H₂₁N₂O₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C18H20N2O3S/c1-15-19(12-7-13-24(21,22)23)17-10-5-6-11-18(17)20(15)14-16-8-3-2-4-9-16/h2-6,8-11H,7,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.336 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.55072	SlogP: 2.53052	Reactive groups: 0

Topological Properties
Globularity: 0.0745051	Sterimol/B1: 2.73409	Sterimol/B2: 3.29913	Sterimol/B3: 3.7521
Sterimol/B4: 8.34569	Sterimol/L: 16.8254

Surface and Volume Properties
Accessible surface: 583.135	Positive charged surface: 322.953	Negative charged surface: 260.181	Volume: 326.75
Hydrophobic surface: 428.448	Hydrophilic surface: 154.687

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02199901
NANOSIN-ZINC01919896