MMsINC Database Search


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MMsINC code: MMs03579949

Type: Neutral
Formula: C₁₈H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc([N+]=2Cc3c(cccc3)C=2N)cc1

InChI:

InChI=1/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8378 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -4.11563	SlogP: 2.5466	Reactive groups: 0

Topological Properties
Globularity: 0.083466	Sterimol/B1: 2.54708	Sterimol/B2: 3.88846	Sterimol/B3: 4.88002
Sterimol/B4: 6.14412	Sterimol/L: 17.714

Surface and Volume Properties
Accessible surface: 584.572	Positive charged surface: 365.57	Negative charged surface: 219.002	Volume: 329.5
Hydrophobic surface: 431.8	Hydrophilic surface: 152.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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.