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MMsINC code: MMs03314427

Type: Ionized
Formula: C₁₄H₂₃N₂O₂S+

SMILES:

S1(=O)(=O)CC(Nc2ccccc2)C([NH2+]CCCC)C1

InChI:

InChI=1/C14H22N2O2S/c1-2-3-9-15-13-10-19(17,18)11-14(13)16-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8361 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -2.2281	SlogP: 0.6276	Reactive groups: 0

Topological Properties
Globularity: 0.148012	Sterimol/B1: 3.78526	Sterimol/B2: 3.90816	Sterimol/B3: 6.26783
Sterimol/B4: 6.6149	Sterimol/L: 13.3869

Surface and Volume Properties
Accessible surface: 538.271	Positive charged surface: 347.65	Negative charged surface: 190.621	Volume: 280
Hydrophobic surface: 417.062	Hydrophilic surface: 121.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03314426
PUBCHEM-ZINC05584946