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MMsINC code: MMs01710796

Type: Neutral
Formula: C₁₆H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)NCC1[NH+](CCC1)CC)C

InChI:

InChI=1/C16H24N2O3S/c1-3-18-10-4-5-15(18)11-17-16(19)14-8-6-13(7-9-14)12-22(2,20)21/h6-9,15H,3-5,10-12H2,1-2H3,(H,17,19)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6425 kcal/mol

Physical Properties
Molecular Weight: 325.453 g/mol	logS: -2.36883	SlogP: 0.2946	Reactive groups: 0

Topological Properties
Globularity: 0.050613	Sterimol/B1: 2.42092	Sterimol/B2: 3.44093	Sterimol/B3: 4.29779
Sterimol/B4: 6.14414	Sterimol/L: 18.6708

Surface and Volume Properties
Accessible surface: 589.826	Positive charged surface: 402.375	Negative charged surface: 187.452	Volume: 318.25
Hydrophobic surface: 450.257	Hydrophilic surface: 139.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01710797
ENAMINE-ZINC06882184