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MMsINC code: MMs02026779

Type: Neutral
Formula: C₁₇H₂₁N₂O₃S₃+

SMILES:

S1CC[N+](C)=C1\C=C\C=C\1/Sc2c(N/1CCCS(O)(=O)=O)cccc2

InChI:

InChI=1/C17H20N2O3S3/c1-18-11-12-23-16(18)8-4-9-17-19(10-5-13-25(20,21)22)14-6-2-3-7-15(14)24-17/h2-4,6-9H,5,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.48 kcal/mol

Physical Properties
Molecular Weight: 397.564 g/mol	logS: -4.73471	SlogP: 2.4961	Reactive groups: 0

Topological Properties
Globularity: 0.0392738	Sterimol/B1: 2.51709	Sterimol/B2: 4.16153	Sterimol/B3: 5.45582
Sterimol/B4: 8.26135	Sterimol/L: 16.2237

Surface and Volume Properties
Accessible surface: 653.791	Positive charged surface: 377.624	Negative charged surface: 276.167	Volume: 352.75
Hydrophobic surface: 435.154	Hydrophilic surface: 218.637

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

MMs02026780
IFLAB-ZINC04190146