MMsINC Database Search


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MMsINC code: MMs03039438

Type: Ionized
Formula: C₁₂H₁₄NO₂S-

SMILES:

S(C)c1ccc(cc1)C(N)(C(=O)[O-])C1CC1

InChI:

InChI=1/C12H15NO2S/c1-16-10-6-4-9(5-7-10)12(13,11(14)15)8-2-3-8/h4-8H,2-3,13H2,1H3,(H,14,15)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6041 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.9562	SlogP: 1.0339	Reactive groups: 0

Topological Properties
Globularity: 0.148517	Sterimol/B1: 3.45979	Sterimol/B2: 3.61691	Sterimol/B3: 3.78859
Sterimol/B4: 4.79725	Sterimol/L: 13.7304

Surface and Volume Properties
Accessible surface: 447.163	Positive charged surface: 234.271	Negative charged surface: 212.892	Volume: 228.25
Hydrophobic surface: 266.944	Hydrophilic surface: 180.219

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:

MMs03039437
PUBCHEM-ZINC03677430