MMsINC Database Search


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MMsINC code: MMs00294567

Type: Ionized
Formula: C₁₂H₁₄NO₂S-

SMILES:

S1CC(NC1C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H15NO2S/c1-8(9-5-3-2-4-6-9)11-13-10(7-16-11)12(14)15/h2-6,8,10-11,13H,7H2,1H3,(H,14,15)/p-1/t8-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.271 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.66636	SlogP: 0.5711	Reactive groups: 0

Topological Properties
Globularity: 0.186562	Sterimol/B1: 1.969	Sterimol/B2: 2.76199	Sterimol/B3: 4.88444
Sterimol/B4: 6.1359	Sterimol/L: 12.6694

Surface and Volume Properties
Accessible surface: 434.666	Positive charged surface: 247.608	Negative charged surface: 187.059	Volume: 226.125
Hydrophobic surface: 295.533	Hydrophilic surface: 139.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00294566
ASINEX-ZINC03913334