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MMsINC code: MMs01443675

Type: Neutral
Formula: C₁₉H₂₉N₂O₃S+

SMILES:

S1(=O)(=O)CC([NH+](CC(=O)N2CCC(CC2)Cc2ccccc2)C)CC1

InChI:

InChI=1/C19H28N2O3S/c1-20(18-9-12-25(23,24)15-18)14-19(22)21-10-7-17(8-11-21)13-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6203 kcal/mol

Physical Properties
Molecular Weight: 365.518 g/mol	logS: -2.76393	SlogP: 0.16947	Reactive groups: 0

Topological Properties
Globularity: 0.105903	Sterimol/B1: 2.45239	Sterimol/B2: 2.73663	Sterimol/B3: 6.14816
Sterimol/B4: 6.66914	Sterimol/L: 17.2663

Surface and Volume Properties
Accessible surface: 628.702	Positive charged surface: 431.287	Negative charged surface: 197.416	Volume: 359.625
Hydrophobic surface: 505.4	Hydrophilic surface: 123.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01443676
ENAMINE-ZINC03440388