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MMsINC code: MMs01659155

Type: Neutral
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(NCCCC)c1cc2[nH+]c(n(c2cc1)CCCC)Cc1ccc(OC)cc1

InChI:

InChI=1/C23H31N3O3S/c1-4-6-14-24-30(27,28)20-12-13-22-21(17-20)25-23(26(22)15-7-5-2)16-18-8-10-19(29-3)11-9-18/h8-13,17,24H,4-7,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0168 kcal/mol

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -5.28571	SlogP: 4.19967	Reactive groups: 0

Topological Properties
Globularity: 0.0879463	Sterimol/B1: 2.94637	Sterimol/B2: 5.4437	Sterimol/B3: 6.03526
Sterimol/B4: 8.92402	Sterimol/L: 17.3256

Surface and Volume Properties
Accessible surface: 771.784	Positive charged surface: 544.979	Negative charged surface: 226.804	Volume: 427.625
Hydrophobic surface: 590.671	Hydrophilic surface: 181.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01659156
ENAMINE-ZINC06167888