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MMsINC code: MMs03245980

Type: Ionized
Formula: C₁₆H₂₆NO₃S+

SMILES:

S1c2c(cccc2OCC(O)C[NH2+]C(C)(C)C)C(O)CC1

InChI:

InChI=1/C16H25NO3S/c1-16(2,3)17-9-11(18)10-20-14-6-4-5-12-13(19)7-8-21-15(12)14/h4-6,11,13,17-19H,7-10H2,1-3H3/p+1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1803 kcal/mol

Physical Properties
Molecular Weight: 312.454 g/mol	logS: -3.09993	SlogP: 1.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0522421	Sterimol/B1: 2.261	Sterimol/B2: 3.71516	Sterimol/B3: 5.00223
Sterimol/B4: 6.60263	Sterimol/L: 17.2332

Surface and Volume Properties
Accessible surface: 580.652	Positive charged surface: 417.648	Negative charged surface: 163.005	Volume: 313
Hydrophobic surface: 411.314	Hydrophilic surface: 169.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03245979
PUBCHEM-ZINC05352952