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MMsINC code: MMs01605385

Type: Neutral
Formula: C₁₈H₁₉N₄O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C18H18N4O3S/c23-17(21-18-19-15-8-1-2-9-16(15)20-18)13-6-5-7-14(12-13)26(24,25)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11H2,(H2,19,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.6079 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -4.81786	SlogP: 2.0188	Reactive groups: 0

Topological Properties
Globularity: 0.0393902	Sterimol/B1: 2.68578	Sterimol/B2: 3.44113	Sterimol/B3: 4.66118
Sterimol/B4: 6.95942	Sterimol/L: 18.602

Surface and Volume Properties
Accessible surface: 611.037	Positive charged surface: 380.523	Negative charged surface: 230.515	Volume: 336.75
Hydrophobic surface: 429.472	Hydrophilic surface: 181.565

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

MMs01605386
ENAMINE-ZINC05266638