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MMsINC code: MMs00435821

Type: Neutral
Formula: C₁₇H₁₉N₂O₃S₂+

SMILES:

S\1c2c(N(CCCS(O)(=O)=O)/C/1=C/c1[n+](cccc1)C)cccc2

InChI:

InChI=1/C17H18N2O3S2/c1-18-10-5-4-7-14(18)13-17-19(11-6-12-24(20,21)22)15-8-2-3-9-16(15)23-17/h2-5,7-10,13H,6,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.777 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -3.26877	SlogP: 2.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0983122	Sterimol/B1: 2.22727	Sterimol/B2: 4.99314	Sterimol/B3: 5.0052
Sterimol/B4: 8.56287	Sterimol/L: 14.065

Surface and Volume Properties
Accessible surface: 591.048	Positive charged surface: 345.724	Negative charged surface: 245.324	Volume: 321.625
Hydrophobic surface: 381.788	Hydrophilic surface: 209.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00435822
ASINEX-ZINC05015031