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MMsINC code: MMs01710794

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6079 kcal/mol

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

Topological Properties
Globularity: 0.0608989	Sterimol/B1: 2.21339	Sterimol/B2: 2.98209	Sterimol/B3: 4.11183
Sterimol/B4: 7.2433	Sterimol/L: 17.6611

Surface and Volume Properties
Accessible surface: 574.685	Positive charged surface: 397.346	Negative charged surface: 177.339	Volume: 315.75
Hydrophobic surface: 457.068	Hydrophilic surface: 117.617

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

MMs01710795
ENAMINE-ZINC06882183