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MMsINC code: MMs02636625

Type: Ionized
Formula: C₁₅H₁₉N₂O₂S+

SMILES:

s1c2c(cc1C(N(O)C(=O)C1[NH2+]CCC1)C)cccc2

InChI:

InChI=1/C15H18N2O2S/c1-10(17(19)15(18)12-6-4-8-16-12)14-9-11-5-2-3-7-13(11)20-14/h2-3,5,7,9-10,12,16,19H,4,6,8H2,1H3/p+1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1758 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -3.60989	SlogP: 2.0014	Reactive groups: 0

Topological Properties
Globularity: 0.1394	Sterimol/B1: 2.112	Sterimol/B2: 3.93143	Sterimol/B3: 3.96725
Sterimol/B4: 8.1815	Sterimol/L: 13.9535

Surface and Volume Properties
Accessible surface: 519.592	Positive charged surface: 344.095	Negative charged surface: 170.078	Volume: 280.25
Hydrophobic surface: 412.339	Hydrophilic surface: 107.253

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

search links for this molecule:

Parent related molecule:

MMs02636624
PUBCHEM-ZINC00177967