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MMsINC code: MMs02372134

Type: Ionized
Formula: C₁₅H₂₆NO₃S-

SMILES:

S(C(C)C)C(NC(=O)C1C(CCC1(C)C)(C)C)C(=O)[O-]

InChI:

InChI=1/C15H27NO3S/c1-9(2)20-12(13(18)19)16-11(17)10-14(3,4)7-8-15(10,5)6/h9-10,12H,7-8H2,1-6H3,(H,16,17)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2311 kcal/mol

Physical Properties
Molecular Weight: 300.443 g/mol	logS: -4.94661	SlogP: 1.7826	Reactive groups: 0

Topological Properties
Globularity: 0.145781	Sterimol/B1: 2.81921	Sterimol/B2: 3.62224	Sterimol/B3: 4.06764
Sterimol/B4: 7.15669	Sterimol/L: 13.3931

Surface and Volume Properties
Accessible surface: 532.216	Positive charged surface: 335.383	Negative charged surface: 196.832	Volume: 306
Hydrophobic surface: 326.326	Hydrophilic surface: 205.89

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

search links for this molecule:

Parent related molecule:

MMs02372133
NCID-ZINC01856475