MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00017374

Type: Ionized
Formula: C₇H₁₂NO₂S-

SMILES:

S1C(C)(C)C(NC1C)C(=O)[O-]

InChI:

InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7454 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -1.61685	SlogP: -0.4341	Reactive groups: 0

Topological Properties
Globularity: 0.278135	Sterimol/B1: 3.09302	Sterimol/B2: 3.2762	Sterimol/B3: 3.64772
Sterimol/B4: 5.52421	Sterimol/L: 9.62428

Surface and Volume Properties
Accessible surface: 343.905	Positive charged surface: 202.394	Negative charged surface: 141.51	Volume: 162.75
Hydrophobic surface: 168.895	Hydrophilic surface: 175.01

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

MMs00017373
ACROSORGANICS-ZINC04262276