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MMsINC code: MMs00479444

Type: Ionized
Formula: C₁₃H₂₁N₂O₂S+

SMILES:

s1cccc1C1[NH2+]CCN(C1)C(OC(C)(C)C)=O

InChI:

InChI=1/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-6-14-10(9-15)11-5-4-8-18-11/h4-5,8,10,14H,6-7,9H2,1-3H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2587 kcal/mol

Physical Properties
Molecular Weight: 269.389 g/mol	logS: -2.18153	SlogP: 1.6988	Reactive groups: 0

Topological Properties
Globularity: 0.0854066	Sterimol/B1: 2.40557	Sterimol/B2: 2.57456	Sterimol/B3: 4.84688
Sterimol/B4: 6.13086	Sterimol/L: 15.4236

Surface and Volume Properties
Accessible surface: 516.571	Positive charged surface: 357.421	Negative charged surface: 159.15	Volume: 268
Hydrophobic surface: 411.433	Hydrophilic surface: 105.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00479443
AURORAFEINCHEMIE-ZINC06667004