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MMsINC code: MMs01182298

Type: Ionized
Formula: C₁₅H₂₃N₂O₂S+

SMILES:

S1C(C)C(=O)N(CCC[NH2+]C)C1c1ccccc1OC

InChI:

InChI=1/C15H22N2O2S/c1-11-14(18)17(10-6-9-16-2)15(20-11)12-7-4-5-8-13(12)19-3/h4-5,7-8,11,15-16H,6,9-10H2,1-3H3/p+1/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7491 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -2.76838	SlogP: 1.3365	Reactive groups: 0

Topological Properties
Globularity: 0.200856	Sterimol/B1: 2.20313	Sterimol/B2: 3.82911	Sterimol/B3: 5.86086
Sterimol/B4: 9.39433	Sterimol/L: 14.0015

Surface and Volume Properties
Accessible surface: 566.704	Positive charged surface: 426.79	Negative charged surface: 139.913	Volume: 298.625
Hydrophobic surface: 420.23	Hydrophilic surface: 146.474

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01182297
COMGENEX-ZINC06687808