MMsINC Database Search


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MMsINC code: MMs02994822

Type: Neutral
Formula: C₁₄H₁₈NO₂S₂+

SMILES:

s1c2c([n+](C)c1SCC(OCCCC)=O)cccc2

InChI:

InChI=1/C14H18NO2S2/c1-3-4-9-17-13(16)10-18-14-15(2)11-7-5-6-8-12(11)19-14/h5-8H,3-4,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3124 kcal/mol

Physical Properties
Molecular Weight: 296.435 g/mol	logS: -5.01512	SlogP: 3.5204	Reactive groups: 1

Topological Properties
Globularity: 0.00970182	Sterimol/B1: 2.37608	Sterimol/B2: 2.5125	Sterimol/B3: 3.90552
Sterimol/B4: 5.26731	Sterimol/L: 19.569

Surface and Volume Properties
Accessible surface: 558.026	Positive charged surface: 368.285	Negative charged surface: 189.74	Volume: 280.125
Hydrophobic surface: 430.83	Hydrophilic surface: 127.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.