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MMsINC code: MMs02480468

Type: Neutral
Formula: C₁₈H₁₉N₂O₂S+

SMILES:

SCC(NCc1c2c([n+](c3c1cccc3)C)cccc2)C(O)=O

InChI:

InChI=1/C18H18N2O2S/c1-20-16-8-4-2-6-12(16)14(10-19-15(11-23)18(21)22)13-7-3-5-9-17(13)20/h2-9,15,19H,10-11H2,1H3,(H-,21,22,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.753 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -4.41452	SlogP: 2.9157	Reactive groups: 1

Topological Properties
Globularity: 0.0673414	Sterimol/B1: 2.96115	Sterimol/B2: 3.60761	Sterimol/B3: 5.95817
Sterimol/B4: 6.0671	Sterimol/L: 13.6267

Surface and Volume Properties
Accessible surface: 537.984	Positive charged surface: 332.244	Negative charged surface: 195.719	Volume: 311.25
Hydrophobic surface: 372.614	Hydrophilic surface: 165.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02480469
NCID-ZINC05614363