MMsINC Database Search


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MMsINC code: MMs03007383

Type: Neutral
Formula: C₁₈H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(NCCC[N+](C)(C)C)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C18H28N3O2S/c1-20(2)17-11-6-10-16-15(17)9-7-12-18(16)24(22,23)19-13-8-14-21(3,4)5/h6-7,9-12,19H,8,13-14H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.567 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -2.99743	SlogP: 2.2804	Reactive groups: 0

Topological Properties
Globularity: 0.110192	Sterimol/B1: 2.0577	Sterimol/B2: 3.49881	Sterimol/B3: 5.56121
Sterimol/B4: 8.16786	Sterimol/L: 16.7453

Surface and Volume Properties
Accessible surface: 619.123	Positive charged surface: 475.667	Negative charged surface: 136.754	Volume: 348.375
Hydrophobic surface: 490.425	Hydrophilic surface: 128.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.